Crystallography Open Database

Information card for entry 4027214

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Structure parameters

Formula	C64 H56 B F24 Ir N O2 P
Calculated formula	C64 H56 B F24 Ir N O2 P
SMILES	[Ir]1234([N]5=C(OC[C@@H]5C(C)(C)C)[C@H](O[P]1(c1ccccc1)c1ccccc1)C(C)(C)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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	18.343 ± 0.003 Å
b	19.435 ± 0.004 Å
c	36.805 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	13121 ± 4 Å³
Cell temperature	122 ± 2 K
Ambient diffraction temperature	122 ± 2 K
Number of distinct elements	8
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
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.	4027214.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.	4027214.cif
81286	2013-04-15	cif/ Adding structures of 4027214 via cif-deposit CGI script.	4027214.cif