Crystallography Open Database

Information card for entry 7217850

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Structure parameters

Formula	C44 H40 N4 O17
Calculated formula	C44 H40 N4 O17
Title of publication	Molecular packing, crystal to crystal transformation, electron transfer behaviour, photochromic and fluorescent property of three hydrogen-bonded supramolecular complexes containing benzenecarboxylate donors and viologen acceptors
Authors of publication	Chen, Hengjun; Li, Min; Zheng, Guiming; Wang, Yifang; Song, Yang; Han, Conghui; Fu, Zhiyong; Liao, Shijun; Dai, Jing-Cao
Journal of publication	RSC Adv.
Year of publication	2014
a	7.37 ± 0.0015 Å
b	9.52 ± 0.0019 Å
c	15.776 ± 0.003 Å
α	90.26 ± 0.03°
β	102.68 ± 0.03°
γ	106 ± 0.03°
Cell volume	1035.6 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0794
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7217850.cif
180509	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/78.	7217850.cif
122619	2014-08-30	cif/ Adding structures of 7217849, 7217850, 7217851 via cif-deposit CGI script.	7217850.cif