Crystallography Open Database

Information card for entry 1520469

1520468 << 1520469 >> 1520470

Preview

Coordinates	1520469.cif

Structure parameters

Formula	C5 H16 B5 N O10
Calculated formula	C5 H16 B5 N O10
SMILES	O1[B]2(OB(OB1O)O)OB(OB(O2)O)O.[NH3+]C1CCCC1
Title of publication	C5H16B5NO10
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	1259
a	9.4446 ± 0.0004 Å
b	13.9129 ± 0.0007 Å
c	10.333 ± 0.0003 Å
α	90°
β	92.517 ± 0.003°
γ	90°
Cell volume	1356.46 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1520469.cif
138990	2015-06-09	cif/ Adding structures of 1520469 via cif-deposit CGI script.	1520469.cif