Crystallography Open Database

Information card for entry 4345153

Preview

Coordinates	4345153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H40 B10 Cu I N2 P2 S2
Calculated formula	C22 H40 B10 Cu I N2 P2 S2
SMILES	[I-].[Cu]123[P@@](Sc4c([NH2]3)cccc4)([C]3456[C]789([P@@]1(Sc1c([NH2]2)cccc1)C(C)(C)C)[BH]123[BH]3%10%11[BH]%1281[BH]189[BH]947[BH]471[BH]159[BH]623[BH]%1041[BH]%11%1287)C(C)(C)C.[I-].[Cu]123[P@](Sc4c([NH2]3)cccc4)([C]3456[C]789([P@]1(Sc1c([NH2]2)cccc1)C(C)(C)C)[BH]123[BH]3%10%11[BH]%1281[BH]189[BH]947[BH]471[BH]159[BH]623[BH]%1041[BH]%11%1287)C(C)(C)C
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	9.9624 ± 0.0002 Å
b	10.919 ± 0.0002 Å
c	16.5529 ± 0.0003 Å
α	94.703 ± 0.002°
β	94.465 ± 0.002°
γ	110.336 ± 0.002°
Cell volume	1671.77 ± 0.06 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0525
Weighted residual factors for all reflections included in the refinement	0.055
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	4345153.cif