Crystallography Open Database

Information card for entry 7116034

Preview

Coordinates	7116034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 I N2 Rh
Calculated formula	C20 H24 I N2 Rh
SMILES	C12N(C=CN1C)c1c(cccc1)[Rh]1345=2([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)I
Title of publication	Exploring a unique reactivity of N-heterocyclic carbenes (NHC) in rhodium(III)-catalyzed intermolecular C-H activation/annulation
Authors of publication	Debasish Ghorai; Joyanta Choudhury
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15159
a	14.1979 ± 0.001 Å
b	8.3992 ± 0.0005 Å
c	16.4769 ± 0.0013 Å
α	90°
β	102.84 ± 0.003°
γ	90°
Cell volume	1915.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1244
Residual factor for significantly intense reflections	0.1211
Weighted residual factors for significantly intense reflections	0.4282
Weighted residual factors for all reflections included in the refinement	0.437
Goodness-of-fit parameter for all reflections included in the refinement	2.309
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
180274 (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 7/11/60.	7116034.cif
128811	2014-12-17	cif/ Adding structures of 7116034, 7116035, 7116036, 7116037, 7116038, 7116039 via cif-deposit CGI script.	7116034.cif