Crystallography Open Database

Information card for entry 4335914

Preview

Coordinates	4335914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H29 B F4 N6 O2 Ru
Calculated formula	C30 H29 B F4 N6 O2 Ru
SMILES	[Ru]123(Oc4ccccc4C4NCC[N]1=4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[B](F)(F)(F)[F-].OC
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	10.3264 ± 0.0007 Å
b	13.1097 ± 0.0007 Å
c	22.1439 ± 0.0013 Å
α	90°
β	94.612 ± 0.002°
γ	90°
Cell volume	2988 ± 0.3 Å³
Cell temperature	191 ± 2 K
Ambient diffraction temperature	191 ± 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	0.0311
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4335914.cif
101868	2014-02-18	cif/ Adding structures of 4335914 via cif-deposit CGI script.	4335914.cif