Crystallography Open Database

Information card for entry 4102771

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Structure parameters

Formula	C53 H41 B2 F24 N3
Calculated formula	C53 H41 B2 F24 N3
Title of publication	Dehydrogenation of Saturated CC and BN Bonds at Cationic N-Heterocyclic Carbene Stabilized M(III) Centers (M = Rh, Ir)
Authors of publication	Christina Y. Tang; Amber L. Thompson; Simon Aldridge
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	10578 - 10591
a	12.8899 ± 0.0001 Å
b	35.5605 ± 0.0003 Å
c	13.1718 ± 0.0001 Å
α	90°
β	115.227 ± 0.0003°
γ	90°
Cell volume	5461.77 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0665
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for all reflections	0.1527
Weighted residual factors for significantly intense reflections	0.1441
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	1.0001
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.	4102771.cif
178773	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 4/10/27.	4102771.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102771.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102771.cif
25688	2011-09-13	../uploads/cif-deposit/cod/cif Adding structures of 4102771 via cif-deposit CGI script.	4102771.cif