Crystallography Open Database

Information card for entry 1520146

1520145 << 1520146 >> 1520147

Preview

Coordinates	1520146.cif

Structure parameters

Formula	C6 H19 B5 N2 O10
Calculated formula	C6 H19 B5 N2 O10
SMILES	[B]12(OB(OB(O1)O)O)OB(OB(O2)O)O.C1C[NH+](CCN1C)C
Title of publication	C6 H19 B5 N2 O10
Authors of publication	Beckett, Michael A.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	589
a	8.8129 ± 0.0002 Å
b	8.896 ± 0.0002 Å
c	10.3618 ± 0.0002 Å
α	74.043 ± 0.001°
β	78.854 ± 0.001°
γ	88.962 ± 0.001°
Cell volume	765.8 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520146.cif
137587	2015-06-01	cif/ Adding structures of 1520146 via cif-deposit CGI script.	1520146.cif