Crystallography Open Database

Information card for entry 4082346

Preview

Coordinates	4082346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H47 Cl F12 N O2 P2 Rh Sb2
Calculated formula	C45 H47 Cl F12 N O2 P2 Rh Sb2
SMILES	[Rh]12345([P](c6ccccc6)(c6ccccc6)[C@@H](C[P]1(c1ccccc1)c1ccccc1)C)([O]=N(=O)/C=C/c1ccc(Cl)cc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Sb](F)(F)(F)(F)([F-])F.[Sb](F)(F)(F)(F)(F)[F-]
Title of publication	Metal‒Nitroalkene andaci-Nitro Intermediates in Catalytic Enantioselective Friedel‒Crafts Reactions of Indoles withtrans-β-Nitrostyrenes
Authors of publication	Carmona, Daniel; Méndez, Isabel; Rodr\?íguez, Ricardo; Lahoz, Fernando J.; Garc\?ía-Orduña, Pilar; Oro, Luis A.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	2
Pages of publication	443
a	13.4677 ± 0.0012 Å
b	13.0152 ± 0.0012 Å
c	14.0491 ± 0.0013 Å
α	90°
β	101.833 ± 0.002°
γ	90°
Cell volume	2410.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1182
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	0.97
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
178712 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/23.	4082346.cif
104379	2014-03-11	cif/ Adding structures of 4082346 via cif-deposit CGI script.	4082346.cif