Crystallography Open Database

Information card for entry 4075838

Preview

Coordinates	4075838.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H53 N O P2 Ru S
Calculated formula	C62 H53 N O P2 Ru S
SMILES	[Ru]1([S]=Cc2n1c(c(c2C)CC)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C(=C\c1ccccc1)\C#Cc1ccccc1
Title of publication	Mixed-Donor Ligands: Pyrrolecarbaldehyde and Pyrrolecarbothioaldehyde σ-Organyl Complexes of Ruthenium(II) and Osmium(II)
Authors of publication	Wilton-Ely, James D. E. T.; Pogorzelec, Peter J.; Honarkhah, Sanaz J.; Reid, David H.; Tocher, Derek A.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	12
Pages of publication	2862
a	49.254 ± 0.003 Å
b	9.4757 ± 0.0006 Å
c	23.9076 ± 0.0015 Å
α	90°
β	116.917 ± 0.001°
γ	90°
Cell volume	9949.2 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0619
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
178647 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/58.	4075838.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075838.cif
50696	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075836, 4075837, 4075838, 4075839 via cif-deposit CGI script.	4075838.cif