Crystallography Open Database

Information card for entry 1513344

Preview

Coordinates	1513344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H46 N2 O2
Calculated formula	C37 H46 N2 O2
SMILES	O=C1C(=CC(=C2N=C(N=C2c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)c2ccccc2)C=C1C(C)(C)C)C(C)(C)C
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	9.4723 ± 0.0005 Å
b	13.8209 ± 0.0007 Å
c	14.2201 ± 0.0007 Å
α	116.052 ± 0.0006°
β	97.4525 ± 0.0007°
γ	101.172 ± 0.0007°
Cell volume	1591.32 ± 0.14 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1513344.cif
104074	2014-03-10	cif/ Adding structures of 1513344 via cif-deposit CGI script.	1513344.cif