Crystallography Open Database

Information card for entry 7117860

Preview

Coordinates	7117860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H41 O2 P Ru S2 Si
Calculated formula	C41 H41 O2 P Ru S2 Si
SMILES	[Ru]123456([S]=P(C1S(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1)([SiH](c1ccccc1)c1ccccc1)[c]1([cH]3[cH]4[c]5([cH]6[cH]21)C(C)C)C
Title of publication	Si-H activation by means of metal ligand cooperation in a methandiide derived carbene complex
Authors of publication	Julia Weismann; Viktoria H. Gessner
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	14909
a	11.7262 ± 0.0004 Å
b	12.1957 ± 0.0004 Å
c	13.2281 ± 0.0004 Å
α	87.934 ± 0.001°
β	75.058 ± 0.001°
γ	82.308 ± 0.001°
Cell volume	1811.33 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0213
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0507
Weighted residual factors for all reflections included in the refinement	0.0516
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7117860.cif
158312	2015-09-25	cif/ Adding structures of 7117860, 7117861, 7117862 via cif-deposit CGI script.	7117860.cif