Crystallography Open Database

Information card for entry 4071095

Preview

Coordinates	4071095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Cl2 O2 P Ru
Calculated formula	C21 H21 Cl2 O2 P Ru
SMILES	[Ru]123456(Cl)(Cl)[P](OC[C@@H](OC)[c]76[cH]1[cH]2[cH]3[cH]4[cH]57)(c1ccccc1)c1ccccc1
Title of publication	Diastereoselective Routes to [Amino{σ(P):η6-(ansa-phosphinite)benzene}chlororuthenium(II)] PF6Salts: Kinetic versus Thermodynamic Preferences
Authors of publication	Weber, Immo; Heinemann, Frank W.; Bauer, Walter; Superchi, Stefano; Zahl, Achim; Richter, Daniela; Zenneck, Ulrich
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	16
Pages of publication	4116
a	9.7487 ± 0.0003 Å
b	9.9464 ± 0.0007 Å
c	10.4269 ± 0.0006 Å
α	90°
β	91.709 ± 0.003°
γ	90°
Cell volume	1010.59 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.0614
Goodness-of-fit parameter for all reflections included in the refinement	0.826
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4071095.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071095.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071095.cif
43040	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071095 via cif-deposit CGI script.	4071095.cif