Crystallography Open Database

Information card for entry 4088003

Preview

Coordinates	4088003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H50 Cl2 Ir N2 P
Calculated formula	C33 H50 Cl2 Ir N2 P
SMILES	[Ir]12345(Cl)([P](CCN6C=1Nc1c6cc(c(c1)C)C)(C1CCCCC1)C1CCCCC1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Cl-]
Title of publication	Hydrogen Activation by an Iridium(III) Complex Bearing a Bidentate Protic NH,NR-NHC∧Phosphine Ligand
Authors of publication	Cepa, Steffen; Schulte to Brinke, Christian; Roelfes, Florian; Hahn, F. Ekkehardt
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	22
Pages of publication	5454
a	14.831 ± 0.0002 Å
b	15.9517 ± 0.0002 Å
c	15.0123 ± 0.0002 Å
α	90°
β	114.801 ± 0.001°
γ	90°
Cell volume	3224.04 ± 0.08 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0278
Residual factor for significantly intense reflections	0.0205
Weighted residual factors for significantly intense reflections	0.0437
Weighted residual factors for all reflections included in the refinement	0.0461
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
237192 (current)	2019-11-24	cif/ Adding structures of 4088002, 4088003, 4088004, 4088005 via cif-deposit CGI script.	4088003.cif