Crystallography Open Database

Information card for entry 4114338

Preview

Coordinates	4114338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H50 Ir N O P2
Calculated formula	C31 H50 Ir N O P2
SMILES	[IrH]12([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(Nc1ccccc1)C#[O]
Title of publication	Distinct Thermodynamics for the Formation and Cleavage of N-H Bonds in Aniline and Ammonia. Directly-Observed Reductive Elimination of Ammonia from an Isolated Amido Hydride Complex
Authors of publication	Mira Kanzelberger; Xiawei Zhang; Thomas J. Emge; Alan S. Goldman; Jing Zhao; Christopher Incarvito; John F. Hartwig
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	13644 - 13645
a	9.7518 ± 0.0003 Å
b	15.587 ± 0.0005 Å
c	20.1914 ± 0.0007 Å
α	90°
β	96.472 ± 0.001°
γ	90°
Cell volume	3049.56 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0285
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0505
Weighted residual factors for all reflections included in the refinement	0.0522
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
178914 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/43.	4114338.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114338.cif
67635	2012-10-01	cif/ Adding structures of 4114338 via cif-deposit CGI script.	4114338.cif