Crystallography Open Database

Information card for entry 4081836

Preview

Coordinates	4081836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H34 F6 N2 P Rh
Calculated formula	C28 H34 F6 N2 P Rh
SMILES	c12ccccc1[C@H]1CC[C@H](c3ccccc3)[NH]1[Rh]13452([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)[N]#CC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Cyclometalation of (2R,5R)-2,5-Diphenylpyrrolidine and 2-Phenyl-2-imidazoline Ligands with Half-Sandwich Iridium(III) and Rhodium(III) Complexes
Authors of publication	Féghali, Elias; Barloy, Laurent; Issenhuth, Jean-Thomas; Karmazin-Brelot, Lydia; Bailly, Corinne; Pfeffer, Michel
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	21
Pages of publication	6186
a	14.8149 ± 0.0014 Å
b	11.5322 ± 0.0013 Å
c	17.1881 ± 0.0013 Å
α	90°
β	107.475 ± 0.002°
γ	90°
Cell volume	2801 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1161
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4081836.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4081836.cif
91779	2013-12-13	cif/ Adding structures of 4081834, 4081835, 4081836, 4081837, 4081838, 4081839, 4081840, 4081841 via cif-deposit CGI script.	4081836.cif