Crystallography Open Database

Information card for entry 1521282

Preview

Coordinates	1521282.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H92 Cl3 Ir P2 Ru
Calculated formula	C51 H92 Cl3 Ir P2 Ru
SMILES	[Ir]123(Cl)(=C=[Ru](Cl)(Cl)([P](C4CCCCC4)(C4CCCCC4)C4CCCCC4)[P](C4CCCCC4)(C4CCCCC4)C4CCCCC4)[CH]4=[CH]1CC[CH]2=[CH]3CC4.CCCCCC
Title of publication	Carbide complexes as π-acceptor ligands
Authors of publication	Reinholdt, Anders; Vibenholt, Johan E.; Morsing, Thorbjørn J.; Schau-Magnussen, Magnus; Reeler, Nini E. A.; Bendix, Jesper
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	10
Pages of publication	5815
a	10.9458 ± 0.0006 Å
b	15.8362 ± 0.0009 Å
c	16.7533 ± 0.001 Å
α	111.788 ± 0.002°
β	96.293 ± 0.002°
γ	99.958 ± 0.002°
Cell volume	2607.5 ± 0.3 Å³
Cell temperature	122 ± 2 K
Ambient diffraction temperature	122 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0257
Residual factor for significantly intense reflections	0.0195
Weighted residual factors for significantly intense reflections	0.0409
Weighted residual factors for all reflections included in the refinement	0.0426
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
170949 (current)	2015-12-09	cif/ Updating files of 1521279, 1521280, 1521281, 1521282, 1521283, 1521284, 1521285, 1521286, 1521287, 1521288, 1521289, 1521290 Original log message: Adding full bibliography for 1521279--1521290.cif.	1521282.cif
141002	2015-07-08	cif/ Adding structures of 1521279, 1521280, 1521281, 1521282, 1521283, 1521284, 1521285, 1521286, 1521287, 1521288, 1521289, 1521290 via cif-deposit CGI script.	1521282.cif