Crystallography Open Database

Information card for entry 4088714

Preview

Coordinates	4088714.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H50 Ir N P2
Calculated formula	C33 H50 Ir N P2
SMILES	[IrH2]1([P](c2cccc(C)c2)(C(C)C)C(C)C)[P](c2cc(C)ccc2N1c1ccccc1C)(C(C)C)C(C)C
Title of publication	Aryl and Benzyl C‒H Activation of N-Substituted PNP Ligands
Authors of publication	Vilanova, Sean P.; Iluc, Vlad M.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	12
Pages of publication	2110
a	8.3236 ± 0.0006 Å
b	9.9365 ± 0.0007 Å
c	20.4872 ± 0.0015 Å
α	90.814 ± 0.004°
β	97.759 ± 0.004°
γ	109.517 ± 0.003°
Cell volume	1579.3 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0508
Weighted residual factors for all reflections included in the refinement	0.0522
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
237780 (current)	2019-11-24	cif/ Adding structures of 4088702, 4088703, 4088704, 4088705, 4088706, 4088707, 4088708, 4088709, 4088710, 4088711, 4088712, 4088713, 4088714 via cif-deposit CGI script.	4088714.cif