Crystallography Open Database

Information card for entry 1513346

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Structure parameters

Formula	C47 H32 Cl2 N4
Calculated formula	C47 H32 Cl2 N4
SMILES	ClCCl.n1c(c(n2c1c1c(c3ccccc3cc1)c1c(cccc1)C12N=C(C(=N1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Multistate Photochromism of 1-Phenylnaphthalene-Bridged Imidazole Dimer That Has Three Colorless Isomers and Two Colored Isomers.
Authors of publication	Yamaguchi, Tetsuo; Hatano, Sayaka; Abe, Jiro
Journal of publication	The journal of physical chemistry. A
Year of publication	2013
Journal volume	118
Journal issue	1
Pages of publication	134
a	9.3295 ± 0.0016 Å
b	21.719 ± 0.004 Å
c	17.834 ± 0.003 Å
α	90°
β	98.47 ± 0.002°
γ	90°
Cell volume	3574.2 ± 1.1 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1263
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513346.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513346.cif
104076	2014-03-10	cif/ Adding structures of 1513346 via cif-deposit CGI script.	1513346.cif