Crystallography Open Database

Information card for entry 1576897

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Coordinates	1576897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H82 Cl2 N2 O12
Calculated formula	C90 H82 Cl2 N2 O12
Title of publication	Superstructure-induced enhancement of solid-state triphenylacrylonitrile photochromism <i>via</i> a macrocycle-mediated blocking strategy.
Authors of publication	Li, Meng-Hao; Hui, Hui; Wang, Yan; Yang, Ying-Wei
Journal of publication	Chemical science
Year of publication	2026
Journal volume	17
Journal issue	11
Pages of publication	5745 - 5757
a	45.8868 ± 0.0017 Å
b	13.115 ± 0.0005 Å
c	33.8049 ± 0.0013 Å
α	90°
β	132.234 ± 0.002°
γ	90°
Cell volume	15062.8 ± 1.1 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0917
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1962
Weighted residual factors for all reflections included in the refinement	0.2218
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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