Crystallography Open Database

Information card for entry 4329481

Preview

Coordinates	4329481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H38 Cl I3 O3 P2 Ru
Calculated formula	C51 H38 Cl I3 O3 P2 Ru
SMILES	[Ru]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Cl)(Oc2c(O1)c1ccccc1c1ccccc21)C#[O].[I-](I)I
Title of publication	Electronic Structures of Ruthenium and Osmium Complexes of 9,10-Phenanthrenequinone
Authors of publication	Manas Kumar Biswas; Sarat Chandra Patra; Amarendra Nath Maity; Shyue-Chu Ke; Nirmal Das Adhikary; Prasanta Ghosh
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6687 - 6699
a	13.2074 ± 0.0003 Å
b	14.1428 ± 0.0003 Å
c	25.2055 ± 0.0005 Å
α	90°
β	90.265 ± 0.001°
γ	90°
Cell volume	4708.08 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0267
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0532
Weighted residual factors for all reflections included in the refinement	0.0545
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179397 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/94.	4329481.cif
78538	2013-04-02	cif/ Adding structures of 4329481 via cif-deposit CGI script.	4329481.cif