Crystallography Open Database

Information card for entry 7111217

Preview

Coordinates	7111217.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	02sw033
Formula	C54 H58 Cl4 N5 P Ru
Calculated formula	C54 H58 Cl4 N5 P Ru
SMILES	C(C)(C)c1c(c(C(C)C)ccc1)N1C2N(C=C1)c1cccc3[n]1[Ru]=2(=C1N3C=CN1c1c(cccc1C(C)C)C(C)C)(Cl)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
Title of publication	Stable N-functionalised ‘pincer’ bis carbene ligands and their ruthenium complexes; synthesis and catalytic studies
Authors of publication	Danopoulos, Andreas A.; Winston, Scott; Motherwell, William B.
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	13
Pages of publication	1376
a	17.9597 ± 0.0005 Å
b	19.2091 ± 0.0006 Å
c	28.7358 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	9913.6 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
180226 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/12.	7111217.cif
119664	2014-07-08	cif/7 Fixing Z value / formula for several entries.	7111217.cif
96360	2014-01-29	cif/ Adding structures of 7111216, 7111217 via cif-deposit CGI script.	7111217.cif