Crystallography Open Database

Information card for entry 1548131

Preview

Coordinates	1548131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H66 Ir2 N2 O4 P4
Calculated formula	C44 H66 Ir2 N2 O4 P4
SMILES	[Ir]12([Ir]([H]1)([H]2)([P@](O)(C(C)(C)C)c1ccccc1)([P@@](=O)(c1ccccc1)C(C)(C)C)[N]#CC)([P@@](O)(C(C)(C)C)c1ccccc1)([P@](=O)(c1ccccc1)C(C)(C)C)[N]#CC
Title of publication	An iridium‒SPO complex as bifunctional catalyst for the highly selective hydrogenation of aldehydes
Authors of publication	Cano, Israel; Martínez-Prieto, Luis M.; Vendier, Laure; van Leeuwen, Piet W. N. M.
Journal of publication	Catalysis Science & Technology
Year of publication	2018
Journal volume	8
Journal issue	1
Pages of publication	221
a	14.6367 ± 0.0007 Å
b	11.0939 ± 0.0006 Å
c	14.9574 ± 0.0007 Å
α	90°
β	93.785 ± 0.002°
γ	90°
Cell volume	2423.5 ± 0.2 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	0.0243
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	1.293
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
227959 (current)	2019-11-17	cif/ Updating files of 1548131 Original log message: Adding full bibliography for 1548131.cif.	1548131.cif
203396	2017-11-21	cif/ Adding structures of 1548131 via cif-deposit CGI script.	1548131.cif