Crystallography Open Database

Information card for entry 4335921

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Structure parameters

Formula	C9 H10 N2 O
Calculated formula	C9 H10 N2 O
SMILES	O=C1C=CC=CC1=C1NCCN1
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	9.9475 ± 0.0019 Å
b	7.4571 ± 0.0014 Å
c	21.436 ± 0.004 Å
α	90°
β	96.718 ± 0.005°
γ	90°
Cell volume	1579.2 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4335921.cif
179462	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.	4335921.cif
101875	2014-02-18	cif/ Adding structures of 4335921 via cif-deposit CGI script.	4335921.cif