Crystallography Open Database

Information card for entry 7010980

Preview

Coordinates	7010980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 B2 N4
Calculated formula	C20 H28 B2 N4
SMILES	B1(N(C=c2ccccn12)C(C)(C)C)B1N(C=c2ccccn12)C(C)(C)C
Title of publication	Alkali metal reduction of 2-halogeno- and 2-thiolato-2,3-dihydro-1H-1,3,2-diazaboroles
Authors of publication	Weber, Lothar; Schnieder, Markus; Lönnecke, Peter
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	23
Pages of publication	3459
a	18.582 ± 0.005 Å
b	6.952 ± 0.002 Å
c	15.511 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2003.7 ± 1 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7010980.cif
179813	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/09.	7010980.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010980.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010980.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010980.cif