Crystallography Open Database

Information card for entry 1513349

Preview

Coordinates	1513349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H30 N4
Calculated formula	C46 H30 N4
SMILES	c12c3c(ccc4c3cccc4)C3(N=C(C(=N3)c3ccccc3)c3ccccc3)n3c(c(c4ccccc4)nc3c1cccc2)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	9.72 ± 0.004 Å
b	11.606 ± 0.005 Å
c	15.241 ± 0.006 Å
α	82.64 ± 0.005°
β	87.985 ± 0.005°
γ	75.216 ± 0.005°
Cell volume	1648.7 ± 1.2 Å³
Cell temperature	183 K
Ambient diffraction temperature	183 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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.	1513349.cif
104079	2014-03-10	cif/ Adding structures of 1513349 via cif-deposit CGI script.	1513349.cif