Crystallography Open Database

Information card for entry 4077991

Preview

Coordinates	4077991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H43 Cl2 Ge N2 O P Ru S4
Calculated formula	C40 H43 Cl2 Ge N2 O P Ru S4
SMILES	C(#[O])[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([S]=C(N(C)C)S1)[S]=C(N(C)C)S[Ge]2(c1ccc(cc1)C)c1ccc(C)cc1.C(Cl)Cl
Title of publication	Selective Substitution of One of the Substituents on Germanium in Coordinatively Unsaturated Ruthenium Germyl Complexes
Authors of publication	Boyd, Peter D. W.; Hart, Michael C.; Pritzwald-Stegmann, Julian R. F.; Roper, Warren R.; Wright, L. James
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	7
Pages of publication	2914
a	16.043 ± 0.0005 Å
b	15.8195 ± 0.0005 Å
c	16.6513 ± 0.0005 Å
α	90°
β	106.478 ± 0.002°
γ	90°
Cell volume	4052.4 ± 0.2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	9
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	0.0789
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
178668 (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 4/07/79.	4077991.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077991.cif
57658	2012-05-18	cif/ Adding structures of 4077991 via cif-deposit CGI script.	4077991.cif