Crystallography Open Database

Information card for entry 4345151

Preview

Coordinates	4345151.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H36 B10 Cl2 P2 S2
Calculated formula	C22 H36 B10 Cl2 P2 S2
SMILES	Clc1ccc(SP(C(C)(C)C)[C]2345[C]678(P(Sc9ccc(Cl)cc9)C(C)(C)C)[BH]9%10%11[BH]%12%13%14[BH]479[BH]45%13[BH]572[BH]236[BH]365[BH]%10%12([BH]%14473)[BH]8%1126)cc1
Title of publication	C2-Symmetric P,N Ligands Derived from Carborane-Based Diphosphetanes: Synthesis and Coordination Chemistry.
Authors of publication	Coburger, Peter; Schulz, Jan; Klose, Jennifer; Schwarze, Benedikt; Sárosi, Menyhárt B; Hey-Hawkins, Evamarie
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	1
Pages of publication	292 - 304
a	16.7241 ± 0.0003 Å
b	18.1758 ± 0.0003 Å
c	10.6282 ± 0.0002 Å
α	90°
β	97.608 ± 0.002°
γ	90°
Cell volume	3202.26 ± 0.1 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	6
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	0.0367
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
191273 (current)	2017-02-04	cif/ Adding structures of 4345150, 4345151, 4345152, 4345153, 4345154, 4345155, 4345156, 4345157 via cif-deposit CGI script.	4345151.cif