Crystallography Open Database

Information card for entry 1513348

Preview

Coordinates	1513348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H30 N4
Calculated formula	C46 H30 N4
SMILES	c1(ccccc1)C1C(c2ccccc2)=NC(=C2C3(c4c(c5n3c(c3ccccc3)c(c3ccccc3)n5)cccc4)c3c(C=C2)cccc3)N=1
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	10.145 ± 0.008 Å
b	25.68 ± 0.02 Å
c	12.867 ± 0.01 Å
α	90°
β	94.357 ± 0.009°
γ	90°
Cell volume	3342 ± 5 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	3
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	0.0651
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
176729 (current)	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.	1513348.cif
104078	2014-03-10	cif/ Adding structures of 1513348 via cif-deposit CGI script.	1513348.cif