Crystallography Open Database

Information card for entry 7112271

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Structure parameters

Formula	C51 H58 F3 O4 P3 Ru S
Calculated formula	C51 H58 F3 O4 P3 Ru S
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	12.0971 ± 0.0012 Å
b	19.4201 ± 0.0019 Å
c	20.657 ± 0.002 Å
α	90°
β	94.114 ± 0.003°
γ	90°
Cell volume	4840.4 ± 0.8 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112271.cif
180236	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/22.	7112271.cif
109252	2014-04-10	cif/ Adding structures of 7112266, 7112267, 7112268, 7112269, 7112270, 7112271 via cif-deposit CGI script.	7112271.cif