Crystallography Open Database

Information card for entry 7110562

Preview

Coordinates	7110562.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,2-dicarbadodecaborane-imino-tris(dimethylamino)phosphorane adduct
Formula	C8 H31 B10 N4 P
Calculated formula	C8 H31 B10 N4 P
SMILES	[P+](N[BH]12[BH]345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%1569[CH]%13([CH]48%15)[BH]42%14[BH]2%11%12[BH]37%10[BH]1542)(N(C)C)(N(C)C)N(C)C
Title of publication	Deboronation of ortho-carborane by an iminophosphorane: crystal structures of the novel carborane adduct nido-C2B10H12·HNP(NMe2)3 and the borenium salt [(Me2N)3PNHBNP(NMe2)3]2O2+(C2B9H12−)2
Authors of publication	Davidson, Matthew G.; Fox, Mark A.; Hibbert, Thomas G.; Howard, Judith A. K.; Mackinnon, Angus; Neretin, Ivan S.; Wade, Kenneth
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	17
Pages of publication	1649
a	10.799 ± 0.002 Å
b	17.252 ± 0.004 Å
c	20.326 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3786.8 ± 1.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
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	0.1681
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.1457
Weighted residual factors for all reflections included in the refinement	0.1873
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
180219 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/05.	7110562.cif
95401	2014-01-28	cif/ Adding structures of 7110562, 7110563, 7110564 via cif-deposit CGI script.	7110562.cif