Crystallography Open Database

Information card for entry 4087905

Preview

Coordinates	4087905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83 H84 B F24 N6 O6 Rh
Calculated formula	C83 H84 B F24 N6 O6 Rh
Title of publication	Rhodium(I) and Iridium(I) Complexes of the Conformationally Rigid IBioxMe4 Ligand: Computational and Experimental Studies of Unusually Tilted NHC Coordination Geometries
Authors of publication	Luy, Jan-Niclas; Hauser, Simone A.; Chaplin, Adrian B.; Tonner, Ralf
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	5099
a	21.8658 ± 0.0004 Å
b	14.75921 ± 0.00019 Å
c	26.5909 ± 0.0004 Å
α	90°
β	110.69 ± 0.0017°
γ	90°
Cell volume	8028 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0712
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
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
237109 (current)	2019-11-24	cif/ Adding structures of 4087903, 4087904, 4087905 via cif-deposit CGI script.	4087905.cif