Crystallography Open Database

Information card for entry 7112268

Preview

Coordinates	7112268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.5 H49 Cl O P2 Ru S
Calculated formula	C40.5 H49 Cl O P2 Ru S
SMILES	[Ru]12345(Cl)([P](S[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.O1CCCC1.CCCCC
Title of publication	A sulfur mimic of 1,1-bis(diphenylphosphino)methane: a new ligand opens up.
Authors of publication	Sues, Peter E.; Lough, Alan J.; Morris, Robert H.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2014
Journal volume	50
Journal issue	36
Pages of publication	4707 - 4710
a	28.8822 ± 0.0009 Å
b	17.6795 ± 0.0006 Å
c	15.4946 ± 0.0005 Å
α	90°
β	105.449 ± 0.001°
γ	90°
Cell volume	7626 ± 0.4 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 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	0.0493
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7112268.cif
109252	2014-04-10	cif/ Adding structures of 7112266, 7112267, 7112268, 7112269, 7112270, 7112271 via cif-deposit CGI script.	7112268.cif