Crystallography Open Database

Information card for entry 1519846

1519845 << 1519846 >> 1519847

Preview

Coordinates	1519846.cif

Structure parameters

Formula	C4 H14 B5 N O11
Calculated formula	C4 H14 B5 N O11
SMILES	[B]12(OB(OB(O1)O)O)OB(OB(O2)O)O.C1C[NH2+]CCO1
Title of publication	C4H14B5NO11
Authors of publication	Beckett, Michael A.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	427
a	8.7992 ± 0.0003 Å
b	9.0108 ± 0.0002 Å
c	9.3873 ± 0.0003 Å
α	73.957 ± 0.002°
β	78.099 ± 0.002°
γ	63.845 ± 0.002°
Cell volume	638.99 ± 0.04 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	0.0457
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	1519846.cif
137148	2015-05-21	cif/ Adding structures of 1519846 via cif-deposit CGI script.	1519846.cif