Crystallography Open Database

Information card for entry 4069727

Preview

Coordinates	4069727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H72 Ir N2 O P Si
Calculated formula	C50 H72 Ir N2 O P Si
SMILES	[IrH]1([Si](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2c(c3[n]1ccc(C(C)(C)C)c3)cc(C(C)(C)C)cc2)([P](C(C)C)(C(C)C)C(C)C)C.O1CCCC1
Title of publication	Synthesis and Reactivity of Iridium and Rhodium Silyl Complexes Supported by a Bipyridine Ligand
Authors of publication	McBee, Jennifer L.; Tilley, T. Don
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	17
Pages of publication	5072
a	17.2751 ± 0.0015 Å
b	12.8864 ± 0.0011 Å
c	22.3391 ± 0.0019 Å
α	90°
β	108.703 ± 0.001°
γ	90°
Cell volume	4710.4 ± 0.7 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0635
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
178586 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/97.	4069727.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069727.cif
40414	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069727 via cif-deposit CGI script.	4069727.cif