Crystallography Open Database

Information card for entry 4335923

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Structure parameters

Formula	C10 H8 N2 O
Calculated formula	C10 H8 N2 O
SMILES	Oc1ccccc1c1ncccn1
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	7.4464 ± 0.0013 Å
b	9.6221 ± 0.0017 Å
c	11.538 ± 0.003 Å
α	90°
β	98.594 ± 0.006°
γ	90°
Cell volume	817.4 ± 0.3 Å³
Cell temperature	192 ± 2 K
Ambient diffraction temperature	192 ± 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	0.0671
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.141
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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.	4335923.cif
211196	2018-09-27	cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries.	4335923.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.	4335923.cif
101877	2014-02-18	cif/ Adding structures of 4335923 via cif-deposit CGI script.	4335923.cif