Crystallography Open Database

Information card for entry 4345150

Preview

Coordinates	4345150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H38 B10 P2 Se2
Calculated formula	C22 H38 B10 P2 Se2
SMILES	c1ccc([Se]P(C(C)(C)C)[C]2345[C]678(P([Se]c9ccccc9)C(C)(C)C)[BH]9%102[BH]2%113[BH]3%124[BH]456[BH]563[BH]3%13%14[BH]79([BH]%1023[BH]%11%125%13)[BH]846%14)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	11.9629 ± 0.0003 Å
b	17.3107 ± 0.0004 Å
c	15.2764 ± 0.0004 Å
α	90°
β	109.725 ± 0.003°
γ	90°
Cell volume	2977.91 ± 0.14 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 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	0.084
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	4345150.cif