Crystallography Open Database

Information card for entry 4130099

Preview

Coordinates	4130099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H50 Ir N O5 P2
Calculated formula	C28 H50 Ir N O5 P2
SMILES	[IrH]123([P](Cc4[n]2c(ccc4)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)OC(=O)OC3=O.O=C(C)C
Title of publication	Reductive Cleavage of CO2 by Metal-Ligand-Cooperation Mediated by an Iridium Pincer Complex.
Authors of publication	Feller, Moran; Gellrich, Urs; Anaby, Aviel; Diskin-Posner, Yael; Milstein, David
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	20
Pages of publication	6445 - 6454
a	12.2328 ± 0.0003 Å
b	15.8577 ± 0.0004 Å
c	16.0723 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3117.77 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0296
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0478
Weighted residual factors for all reflections included in the refinement	0.0491
Goodness-of-fit parameter for all reflections included in the refinement	0.949
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
240674 (current)	2019-11-25	cif/ Adding structures of 4130098, 4130099, 4130100 via cif-deposit CGI script.	4130099.cif