Crystallography Open Database

Information card for entry 4084746

Preview

Coordinates	4084746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H38 Cl N4 O3 P Ru
Calculated formula	C46 H38 Cl N4 O3 P Ru
SMILES	C12C(=O)O[Ru](=C=C=C3c4c(C(=O)c5c3cccc5)cccc4)(Cl)([n]3c(C)cc(C)n13)([n]1c(C)cc(C)n21)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Carbon-Rich Ruthenium Allenylidene Complexes Bearing Heteroscorpionate Ligands
Authors of publication	Strinitz, Frank; Tucher, Johannes; Januszewski, Johanna A.; Waterloo, Andreas R.; Stegner, Philipp; Förtsch, Sebastian; Hübner, Eike; Tykwinski, Rik R.; Burzlaff, Nicolai
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	19
Pages of publication	5129
a	12.1411 ± 0.0007 Å
b	12.4107 ± 0.0011 Å
c	14.8427 ± 0.0012 Å
α	93.01 ± 0.008°
β	98.019 ± 0.005°
γ	98.291 ± 0.005°
Cell volume	2185.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0362
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation probe	x-ray
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
178736 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/47.	4084746.cif
126811	2014-11-11	cif/ Adding structures of 4084742, 4084743, 4084744, 4084745, 4084746, 4084747, 4084748 via cif-deposit CGI script.	4084746.cif