Crystallography Open Database

Information card for entry 1513345

Preview

Coordinates	1513345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H52 N2 O3 S
Calculated formula	C39 H52 N2 O3 S
SMILES	S(=O)(C)C.C1(=C2C=C(C(C)(C)C)C(=O)C(=C2)C(C)(C)C)C(=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)N=C(c2ccccc2)N1
Title of publication	Remarkable Solvatochromic Color Change via Proton Tautomerism of a Phenol-Linked Imidazole Derivative.
Authors of publication	Yamashita, Hiroaki; Abe, Jiro
Journal of publication	The journal of physical chemistry. A
Year of publication	2014
Journal volume	118
Journal issue	8
Pages of publication	1430 - 1438
a	9.5672 ± 0.0017 Å
b	13.359 ± 0.002 Å
c	15.03 ± 0.003 Å
α	93.77 ± 0.002°
β	105.796 ± 0.003°
γ	90.872 ± 0.003°
Cell volume	1843.3 ± 0.6 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1281
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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.	1513345.cif
104075	2014-03-10	cif/ Adding structures of 1513345 via cif-deposit CGI script.	1513345.cif