Crystallography Open Database

Information card for entry 4075837

Preview

Coordinates	4075837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H45 N O P2 Ru S
Calculated formula	C48 H45 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
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	10.7792 ± 0.0005 Å
b	12.3603 ± 0.0006 Å
c	16.5312 ± 0.0008 Å
α	74.565 ± 0.001°
β	76.514 ± 0.001°
γ	72.986 ± 0.001°
Cell volume	2001.13 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	4075837.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075837.cif
50696	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075836, 4075837, 4075838, 4075839 via cif-deposit CGI script.	4075837.cif