Crystallography Open Database

Information card for entry 7214601

Preview

Coordinates	7214601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 N2 O
Calculated formula	C14 H12 N2 O
SMILES	Oc1ccccc1c1n(C)c2ccccc2n1
Title of publication	Sterically induced polymorphism: ON‒OFF control of excited-state intramolecular proton transfer (ESIPT) luminescence of 1-methyl-2-(2′-hydroxyphenyl)benzimidazole
Authors of publication	Shida, Toshihide; Mutai, Toshiki; Araki, Koji
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	47
Pages of publication	10179
a	7.117 ± 0.007 Å
b	10.007 ± 0.008 Å
c	16.788 ± 0.016 Å
α	73.45 ± 0.04°
β	85.81 ± 0.04°
γ	74.91 ± 0.04°
Cell volume	1106.6 ± 1.8 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.138
Residual factor for significantly intense reflections	0.1009
Weighted residual factors for significantly intense reflections	0.273
Weighted residual factors for all reflections included in the refinement	0.2949
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180477 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/46.	7214601.cif
110318	2014-04-18	cif/ Adding structures of 7214601, 7214602, 7214603 via cif-deposit CGI script.	7214601.cif