Crystallography Open Database

Information card for entry 4335922

Preview

Coordinates	4335922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 N2 O
Calculated formula	C10 H12 N2 O
SMILES	O=C1C=CC=CC1=C1NCCCN1
Title of publication	Four-Electron Oxidative Dehydrogenation Induced by Proton-Coupled Electron Transfer in Ruthenium(III) Complex with 2-(1,4,5,6-Tetrahydropyrimidin-2-yl)phenolate
Authors of publication	Ryoji Mitsuhashi; Takayoshi Suzuki; Yukinari Sunatsuki
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	10183 - 10190
a	9.7896 ± 0.0011 Å
b	7.1703 ± 0.0009 Å
c	12.6538 ± 0.0013 Å
α	90°
β	101.326 ± 0.003°
γ	90°
Cell volume	870.93 ± 0.17 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 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	0.0457
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
179462 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/59.	4335922.cif
101876	2014-02-18	cif/ Adding structures of 4335922 via cif-deposit CGI script.	4335922.cif