Crystallography Open Database

Information card for entry 7111553

Preview

Coordinates	7111553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H46 Ir N O P2
Calculated formula	C29 H46 Ir N O P2
SMILES	[IrH]12(C#[O])([P](c3c(N2c2c([P]1(C(C)C)C(C)C)cc(cc2)C)ccc(c3)C)(C(C)C)C(C)C)CC
Title of publication	Decarbonylation of ethanol to methane, carbon monoxide and hydrogen by a [PNP]Ir complex
Authors of publication	Melnick, Jonathan G.; Radosevich, Alexander T.; Villagrán, Dino; Nocera, Daniel G.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	1
Pages of publication	79 - 81
a	14.7286 ± 0.0013 Å
b	12.3197 ± 0.0011 Å
c	16.025 ± 0.0014 Å
α	90°
β	90.754 ± 0.002°
γ	90°
Cell volume	2907.5 ± 0.4 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	0.0293
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.0529
Weighted residual factors for all reflections included in the refinement	0.0565
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
180229 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15.	7111553.cif
96660	2014-01-29	cif/ Adding structures of 7111553, 7111554, 7111555 via cif-deposit CGI script.	7111553.cif