Crystallography Open Database

Information card for entry 7005122

Preview

Coordinates	7005122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H40 Cl N O0.5 P2 Ru
Calculated formula	C38 H40 Cl N O0.5 P2 Ru
SMILES	[Ru]12345(Cl)([P](C(C#N)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.O1CCCC1
Title of publication	Bis(diphenylphosphino)acetonitrile: synthesis, ligand properties and application in catalytic carbon-carbon coupling.
Authors of publication	Braun, Leonie; Liptau, Patrick; Kehr, Gerald; Ugolotti, Juri; Fröhlich, Roland; Erker, Gerhard
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	14
Pages of publication	1409 - 1415
a	10.5 ± 0.001 Å
b	16.922 ± 0.001 Å
c	20.542 ± 0.001 Å
α	95.98 ± 0.01°
β	103.71 ± 0.01°
γ	104.75 ± 0.01°
Cell volume	3376.1 ± 0.5 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 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	0.0837
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7005122.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005122.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005122.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005122.cif