Crystallography Open Database

Information card for entry 4335918

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Structure parameters

Formula	C29 H25 B2 F8 N6 O Ru
Calculated formula	C29 H25 B2 F8 N6 O Ru
SMILES	[Ru]123(Oc4ccccc4C4NCC[N]1=4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
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	21.0628 ± 0.0019 Å
b	10.2097 ± 0.001 Å
c	14.4298 ± 0.0012 Å
α	90°
β	98.204 ± 0.003°
γ	90°
Cell volume	3071.3 ± 0.5 Å³
Cell temperature	192 ± 2 K
Ambient diffraction temperature	192 ± 2 K
Number of distinct elements	7
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	0.0843
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1306
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	4335918.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.	4335918.cif
101872	2014-02-18	cif/ Adding structures of 4335918 via cif-deposit CGI script.	4335918.cif