Crystallography Open Database

Information card for entry 1515605

Preview

Coordinates	1515605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H36 B3 N3
Calculated formula	C12 H36 B3 N3
SMILES	[BH2]1[NH]([BH2][NH]([BH2][NH]1C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Group 13 BN dehydrocoupling reagents, similar to transition metal catalysts but with unique reactivity
Authors of publication	Hansmann, Max M.; Melen, Rebecca L.; Wright, Dominic S.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	8
Pages of publication	1554
a	19.5895 ± 0.0006 Å
b	19.5895 ± 0.0006 Å
c	31.1522 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	10353 ± 0.5 Å³
Cell temperature	260 ± 2 K
Ambient diffraction temperature	260 ± 2 K
Number of distinct elements	4
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.1696
Residual factor for significantly intense reflections	0.1236
Weighted residual factors for significantly intense reflections	0.3639
Weighted residual factors for all reflections included in the refinement	0.3858
Goodness-of-fit parameter for all reflections included in the refinement	1.429
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515605.cif
111879	2014-04-28	cif/ Adding structures of 1515603, 1515604, 1515605, 1515606 via cif-deposit CGI script.	1515605.cif