Crystallography Open Database

Information card for entry 7113060

Preview

Coordinates	7113060.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H48 B4 N5 Sc Si2
Calculated formula	C12 H48 B4 N5 Sc Si2
SMILES	[Sc]1234(N([SiH](C)C)[SiH](C)C)([N]([BH2][N]([BH]([H]3)[H]4)(C)C)(C)C)[N]([BH2][N]([BH]([H]1)[H]2)(C)C)(C)C
Title of publication	Group 3-centred dehydrocoupling of Me2NH·BH3.
Authors of publication	Hill, Michael S.; Kociok-Köhn, Gabriele; Robinson, Thomas P.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	40
Pages of publication	7587 - 7589
a	8.3019 ± 0.0003 Å
b	28.6721 ± 0.0011 Å
c	11.4062 ± 0.0004 Å
α	90°
β	108.784 ± 0.002°
γ	90°
Cell volume	2570.45 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0746
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
180244 (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 7/11/30.	7113060.cif
112228	2014-04-30	cif/ Adding structures of 7113060 via cif-deposit CGI script.	7113060.cif