Crystallography Open Database

Information card for entry 1556420

Preview

Coordinates	1556420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H40 B Cu N P S
Calculated formula	C23 H40 B Cu N P S
SMILES	c1cccc2S[Cu]3([P](C4CCCCC4)(C4CCCCC4)C4CCCCC4)[H][BH]([n]12)[H]3
Title of publication	Adding to the Family of Copper Complexes Featuring Borohydride Ligands Based on 2-Mercaptopyridyl Units
Authors of publication	Goldsworthy, J.; Thomas, S.D.; Tizzard, G.J.; Coles, S.J.; Owen, G.R.
Journal of publication	Inorganics
Year of publication	2019
Journal volume	7
Pages of publication	93
a	8.1672 ± 0.0001 Å
b	9.3837 ± 0.0001 Å
c	17.2612 ± 0.0002 Å
α	96.939 ± 0.001°
β	95.617 ± 0.001°
γ	112.373 ± 0.001°
Cell volume	1199.33 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0239
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0628
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
244887 (current)	2019-12-03	cif/ Adding structures of 1556420 via cif-deposit CGI script.	1556420.cif