Crystallography Open Database

Information card for entry 1521276

Preview

Coordinates	1521276.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ir(C3H6)(POCOP)] (7)
Formula	C25 H45 Ir O2 P2
Calculated formula	C25 H45 Ir O2 P2
SMILES	[Ir]123([P](Oc4c2c(O[P]1(C(C)(C)C)C(C)(C)C)ccc4)(C(C)(C)C)C(C)(C)C)[CH2]=[CH]3C
Title of publication	Catalytic hydrogenation of liquid alkenes with a silica-grafted hydride pincer iridium(iii) complex: support for a heterogeneous mechanism
Authors of publication	Rimoldi, M.; Fodor, D.; van Bokhoven, J. A.; Mezzetti, A.
Journal of publication	Catal. Sci. Technol.
Year of publication	2015
Journal volume	5
Journal issue	9
Pages of publication	4575
a	16.2181 ± 0.0009 Å
b	10.735 ± 0.0006 Å
c	15.8712 ± 0.0008 Å
α	90°
β	107.894 ± 0.002°
γ	90°
Cell volume	2629.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
155207 (current)	2015-09-08	cif/ Updating files of 1521275, 1521276 Original log message: Adding full bibliography for 1521275--1521276.cif.	1521276.cif
141000	2015-07-08	cif/ Adding structures of 1521275, 1521276 via cif-deposit CGI script.	1521276.cif