Crystallography Open Database

Information card for entry 7215128

Preview

Coordinates	7215128.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	c1(c(cccc1)O)c1nc2ccccc2[nH]1
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	3.7658 ± 0.0016 Å
b	22.03 ± 0.009 Å
c	5.801 ± 0.002 Å
α	90°
β	94.516 ± 0.005°
γ	90°
Cell volume	479.8 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	7215128.cif
111134	2014-04-20	cif/ Adding structures of 7215128 via cif-deposit CGI script.	7215128.cif