Crystallography Open Database

Information card for entry 4331182

Preview

Coordinates	4331182.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4
Formula	C7 H17 B2 N3
Calculated formula	C7 H17 B2 N3
SMILES	[NH2]([BH2][n]1ccc(N(C)C)cc1)[BH3]
Title of publication	Donor-Acceptor Complexation and Dehydrogenation Chemistry of Aminoboranes
Authors of publication	Adam C. Malcolm; Kyle J. Sabourin; Robert McDonald; Michael J. Ferguson; Eric Rivard
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	12905 - 12916
a	11.2392 ± 0.0002 Å
b	7.4511 ± 0.0001 Å
c	12.1976 ± 0.0002 Å
α	90°
β	101.088 ± 0.0009°
γ	90°
Cell volume	1002.41 ± 0.03 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179414 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/11.	4331182.cif
80645	2013-04-08	cif/ Adding structures of 4331182 via cif-deposit CGI script.	4331182.cif