Research output: Contribution to journal › Article › peer-review
Resolving ambiguity : an integrated approach to bending geometry identification in flexible organic crystals. / Dubok, A. S.; Tretyakova, I. S.; Sonina, A. A. et al.
In: Journal of Applied Crystallography, Vol. 59, No. 4, 31.07.2026, p. 1294-1306.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Resolving ambiguity
T2 - an integrated approach to bending geometry identification in flexible organic crystals
AU - Dubok, A. S.
AU - Tretyakova, I. S.
AU - Sonina, A. A.
AU - Arkhipov, S. G.
AU - Podgorbunskikh, E. M.
AU - Rychkov, D. A.
N1 - Resolving ambiguity: an integrated approach to bending geometry identification in flexible organic crystals / A. S. Dubok, I. S. Tretyakova, A. A. Sonina [et al.] // Journal of Applied Crystallography. – 2026. – Vol. 59, No. 4. – P. 1294-1306. – DOI 10.1107/S1600576726006515. – EDN AGZAWR. his work was supported by the RSF (Russian Science Foundation) project 23-73-10142 (https://rscf.ru/en/project/23-73-10142/). This work was partially supported by Priority-2030 Program, the Center for the Integration of Personalized Biomedicine, Pharmacy, and Synchrotron and Binary Technologies project, Novosibirsk State University. This work was partially supported by the Ministry of Science and Higher Education of the Russian Federation within the governmental order for SRF SKIF Boreskov Institute of Catalysis (project FWUR-2024-0040), within the state assignment to ISSCM SB RAS (project FWUS-2026-0012) and the state assignment to ICKC SB RAS (project FWGF-2026-00039)
PY - 2026/7/31
Y1 - 2026/7/31
N2 - The unambiguous identification of all crystallographic faces and directions, including those associated with plastic bending, is a prerequisite for establishing reliable structure–property relationships in flexible organic crystals. Conventional face indexing via single-crystal X-ray diffraction (SCXRD) is often compromised by the morphological imperfections typical for these materials and the technical limitations of diffractometer on-axis optical microscopes. This work introduces and validates an integrated analytical protocol that synergistically combines computational morphology prediction, precise interfacial angle measurement via scanning electron and optical microscopy, and directed SCXRD indexing enhanced by internal (crystal bend) and external (mount) geometric standards. Applied to the plastically bendable crystals of α-pyrazinamide, 1,3,5-trichlorobenzene and l-leucinium hydrogen maleate, this multi-technique framework conclusively resolved their bending geometries, identifying the primary bending faces and directions as (002)/[100], {011}/[100] and (201)/[010], respectively. Crucially, while the bending plane can be identified via SCXRD standards alone, the full protocol is mandatory for determining all morphological faces, providing the complete dataset essential for computational analysis and predictive model building. This workflow overcomes the ambiguities inherent to any single method and provides a robust, generalizable framework for the reliable morphology characterization of mechanically flexible molecular crystals.
AB - The unambiguous identification of all crystallographic faces and directions, including those associated with plastic bending, is a prerequisite for establishing reliable structure–property relationships in flexible organic crystals. Conventional face indexing via single-crystal X-ray diffraction (SCXRD) is often compromised by the morphological imperfections typical for these materials and the technical limitations of diffractometer on-axis optical microscopes. This work introduces and validates an integrated analytical protocol that synergistically combines computational morphology prediction, precise interfacial angle measurement via scanning electron and optical microscopy, and directed SCXRD indexing enhanced by internal (crystal bend) and external (mount) geometric standards. Applied to the plastically bendable crystals of α-pyrazinamide, 1,3,5-trichlorobenzene and l-leucinium hydrogen maleate, this multi-technique framework conclusively resolved their bending geometries, identifying the primary bending faces and directions as (002)/[100], {011}/[100] and (201)/[010], respectively. Crucially, while the bending plane can be identified via SCXRD standards alone, the full protocol is mandatory for determining all morphological faces, providing the complete dataset essential for computational analysis and predictive model building. This workflow overcomes the ambiguities inherent to any single method and provides a robust, generalizable framework for the reliable morphology characterization of mechanically flexible molecular crystals.
KW - bending geometry identification
KW - morphology prediction
KW - plastic bending
KW - single-crystal X-ray diffraction
KW - Пластический изгиб
KW - рентгеновская дифракция монокристаллов
KW - прогнозирование морфологии
KW - определение геометрии изгиба
UR - https://www.mendeley.com/catalogue/02d38bbd-530b-3312-85c7-b260a64435ec/
UR - https://www.elibrary.ru/item.asp?id=91970305
UR - https://www.scopus.com/pages/publications/105046606938
U2 - 10.1107/S1600576726006515
DO - 10.1107/S1600576726006515
M3 - Article
VL - 59
SP - 1294
EP - 1306
JO - Journal of Applied Crystallography
JF - Journal of Applied Crystallography
SN - 0021-8898
IS - 4
ER -
ID: 83433274