Crystallography Open Database

Information card for entry 4331651

Preview

Coordinates	4331651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H38 B9 Cl3 N P2 Rh S
Calculated formula	C22 H38 B9 Cl3 N P2 Rh S
SMILES	[Rh]123([P](c4ccccc4)(C)C)([P](c4ccccc4)(C)C)(Cl)[S]45[BH]678[BH]9%10%11[BH]146[BH]129[BH]24%10[BH]67%11[BH]47([H][B]3127[n]1ccccc1)[BH]586.ClCCl
Title of publication	Reactions of 11-Vertex Rhodathiaboranes with HCl: Synthesis and Reactivity of New Cl-Ligated Clusters
Authors of publication	Beatriz Calvo; Ramón Macías; Maria Jose Artigas; Fernando J. Lahoz; Luis A. Oro
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	211 - 221
a	14.6864 ± 0.0011 Å
b	16.7403 ± 0.0013 Å
c	26.01 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	6394.7 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0725
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
179419 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/16.	4331651.cif
97774	2014-01-29	cif/ Adding structures of 4331651 via cif-deposit CGI script.	4331651.cif