Crystallography Open Database

Information card for entry 7215127

Preview

Coordinates	7215127.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(2'-hydroxyphenyl)benzimidazole
Formula	C13 H10 N2 O
Calculated formula	C13 H10 N2 O
SMILES	n1c2c([nH]c1c1ccccc1O)cccc2
Title of publication	Excited-state intramolecular proton transfer and charge transfer in 2-(2'-hydroxyphenyl)benzimidazole crystals studied by polymorphs-selected electronic spectroscopy.
Authors of publication	Konoshima, Hayato; Nagao, Saori; Kiyota, Issui; Amimoto, Kiichi; Yamamoto, Norifumi; Sekine, Masahiko; Nakata, Munetaka; Furukawa, Kazuki; Sekiya, Hiroshi
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2012
Journal volume	14
Journal issue	47
Pages of publication	16448 - 16457
a	16.8136 ± 0.0004 Å
b	4.719 ± 0.0001 Å
c	12.9222 ± 0.0003 Å
α	90°
β	102.45 ± 0.001°
γ	90°
Cell volume	1001.18 ± 0.04 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
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
180482 (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 7/21/51.	7215127.cif
111133	2014-04-20	cif/ Adding structures of 7215127 via cif-deposit CGI script.	7215127.cif