Crystallography Open Database

Information card for entry 1576896

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Coordinates	1576896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88.5 H84 Cl2 N2 O10.5
Calculated formula	C87 H78 Cl2 N2 O9
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	31.0098 ± 0.001 Å
b	24.3849 ± 0.0008 Å
c	22.9318 ± 0.0007 Å
α	90°
β	120.024 ± 0.001°
γ	90°
Cell volume	15013.6 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1315
Residual factor for significantly intense reflections	0.124
Weighted residual factors for significantly intense reflections	0.3586
Weighted residual factors for all reflections included in the refinement	0.3737
Goodness-of-fit parameter for all reflections included in the refinement	1.623
Diffraction radiation wavelength	0.68878 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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