Crystallography Open Database

Information card for entry 4071746

Preview

Coordinates	4071746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H37 Ir O P2
Calculated formula	C27 H35 Ir O P2
SMILES	[Ir]12([P](c3cccc4cc5cccc([P]1(C(C)C)C(C)C)c5c2c34)(C(C)C)C(C)C)C#[O]
Title of publication	Multiple C−H Activations of Methyltert-Butyl Ether at Pincer Iridium Complexes: Synthesis and Thermolysis of Ir(I) Fischer Carbenes1
Authors of publication	Romero, Patricio E.; Whited, Matthew T.; Grubbs, Robert H.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	14
Pages of publication	3422
a	8.2807 ± 0.0006 Å
b	14.1531 ± 0.001 Å
c	11.5174 ± 0.0009 Å
α	90°
β	106.646 ± 0.002°
γ	90°
Cell volume	1293.24 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0991
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
178606 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/17.	4071746.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071746.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071746.cif
44008	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071745, 4071746, 4071747, 4071748 via cif-deposit CGI script.	4071746.cif