Crystallography Open Database

Information card for entry 1520468

1520467 << 1520468 >> 1520469

Preview

Coordinates	1520468.cif

Structure parameters

Formula	C3 H12 B5 N O10
Calculated formula	C3 H12 B5 N O10
SMILES	[B]12(OB(OB(O1)O)O)OB(OB(O2)O)O.C1(CC1)[NH3+]
Title of publication	C3H12B5NO10
Authors of publication	Beckett, Michael A.; Timmis, James; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2010
Pages of publication	1258
a	8.0079 ± 0.0002 Å
b	8.8634 ± 0.0003 Å
c	8.8643 ± 0.0002 Å
α	67.429 ± 0.002°
β	88.975 ± 0.002°
γ	75.965 ± 0.001°
Cell volume	561.64 ± 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	0.0361
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	1520468.cif
138989	2015-06-09	cif/ Adding structures of 1520468 via cif-deposit CGI script.	1520468.cif