Crystallography Open Database

Information card for entry 4105135

Preview

Coordinates	4105135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H66 Ir N P2 Si
Calculated formula	C45 H66 Ir N P2 Si
SMILES	[IrH]12([P](c3c([Si]2(C)c2c([P]1(C1CCCCC1)C1CCCCC1)cccc2)cccc3)(C1CCCCC1)C1CCCCC1)Nc1c(cccc1C)C
Title of publication	Rhodium and Iridium Amido Complexes Supported by Silyl Pincer Ligation: Ammonia N-H Bond Activation by a [PSiP]Ir Complex
Authors of publication	Erin Morgan; Darren F. MacLean; Robert McDonald; Laura Turculet
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	14234 - 14236
a	12.0501 ± 0.0006 Å
b	19.8548 ± 0.001 Å
c	17.779 ± 0.0009 Å
α	90°
β	91.6341 ± 0.0007°
γ	90°
Cell volume	4251.9 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0369
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0572
Weighted residual factors for all reflections included in the refinement	0.061
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178797 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/51.	4105135.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105135.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105135.cif
30327	2011-11-11	../uploads/cif-deposit/cod/cif Adding structures of 4105135 via cif-deposit CGI script.	4105135.cif