Crystallography Open Database

Information card for entry 4082270

Preview

Coordinates	4082270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 Cl F6 N O2 P2 Ru
Calculated formula	C29 H32 Cl F6 N O2 P2 Ru
SMILES	[Ru]123456(Cl)([P](OC[C@@H](OC)[c]76[cH]1[cH]2[cH]3[cH]4[cH]57)(c1ccccc1)c1ccccc1)[NH2][C@H](c1ccccc1)C.[P](F)(F)(F)(F)(F)[F-]
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	9.4734 ± 0.0004 Å
b	16.2505 ± 0.0008 Å
c	9.7948 ± 0.0007 Å
α	90°
β	91.773 ± 0.006°
γ	90°
Cell volume	1507.16 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0598
Weighted residual factors for all reflections included in the refinement	0.0623
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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.	4082270.cif
99268	2014-01-30	cif/ Adding structures of 4082270 via cif-deposit CGI script.	4082270.cif