Crystallography Open Database

Information card for entry 4027213

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Structure parameters

Formula	C63 H54 B F24 Ir N O2 P
Calculated formula	C63 H54 B F24 Ir N O2 P
Title of publication	Development of Catalysts for the Stereoselective Hydrogenation of α,β-Unsaturated Ketones
Authors of publication	Frauke Maurer; Volker Huch; Angelika Ullrich; Uli Kazmaier
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5139 - 5143
a	13.3456 ± 0.0017 Å
b	13.9614 ± 0.0018 Å
c	17.993 ± 0.002 Å
α	80.542 ± 0.004°
β	76.244 ± 0.004°
γ	81.536 ± 0.004°
Cell volume	3191.6 ± 0.7 Å³
Cell temperature	142 ± 2 K
Ambient diffraction temperature	142 ± 2 K
Number of distinct elements	8
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0702
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1567
Weighted residual factors for all reflections included in the refinement	0.1643
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027213.cif
178451	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027213.cif
81285	2013-04-15	cif/ Adding structures of 4027213 via cif-deposit CGI script.	4027213.cif