Crystallography Open Database

Information card for entry 4105271

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Structure parameters

Formula	C31.71 H48.42 F4 Ir O P2
Calculated formula	C31.71 H48.42 F4 Ir O P2
Title of publication	Cleavage of sp3 C-O Bonds via Oxidative Addition of C-H Bonds
Authors of publication	Jongwook Choi; Yuriy Choliy; Xiawei Zhang; Thomas J. Emge; Karsten Krogh-Jespersen; Alan S. Goldman
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	15627 - 15629
a	11.7698 ± 0.0008 Å
b	19.4207 ± 0.0014 Å
c	14.9529 ± 0.0011 Å
α	90°
β	110.538 ± 0.001°
γ	90°
Cell volume	3200.7 ± 0.4 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	0.0289
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.0552
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4105271.cif
178798	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/52.	4105271.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105271.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105271.cif
30465	2011-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4105271 via cif-deposit CGI script.	4105271.cif