Crystallography Open Database

Information card for entry 1513347

Preview

Coordinates	1513347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H33 N5
Calculated formula	C48 H33 N5
SMILES	c1(ccccc1)C1=NC2(C3(c4c(c5c2cccc5)c2ccccc2cc4)N=C(c2ccccc2)C(=N3)c2ccccc2)N=C1c1ccccc1.N#CC
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	9.512 ± 0.006 Å
b	11.533 ± 0.007 Å
c	16.99 ± 0.01 Å
α	96.062 ± 0.006°
β	94.541 ± 0.006°
γ	104.431 ± 0.006°
Cell volume	1784.1 ± 1.9 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.0446
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1513347.cif
104077	2014-03-10	cif/ Adding structures of 1513347 via cif-deposit CGI script.	1513347.cif