Crystallography Open Database

Information card for entry 7116173

Preview

Coordinates	7116173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H48.67 F N2 O0.33 Rh
Calculated formula	C35 H48 F N2 O0.333333 Rh
SMILES	[Rh]123(F)(=C4N(C=CN4c4c(cccc4C(C)C)C(C)C)c4c(cccc4C(C)C)C(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.O
Title of publication	Fluoride, bifluoride and trifluoromethyl complexes of iridium(I) and rhodium(I)
Authors of publication	Byron J. Truscott; Fady Nahra; Alexandra M. Z. Slawin; David B. Cordes; Steven P. Nolan
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	62
a	13.3131 ± 0.0011 Å
b	20.0341 ± 0.0017 Å
c	38.159 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	10177.6 ± 1.4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.149
Weighted residual factors for all reflections included in the refinement	0.1592
Goodness-of-fit parameter for all reflections included in the refinement	1.145
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180275 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61.	7116173.cif
129221	2014-12-30	cif/ Adding structures of 7116173 via cif-deposit CGI script.	7116173.cif