Crystallography Open Database

Information card for entry 1520349

1520348 << 1520349 >> 1520350

Preview

Coordinates	1520349.cif
External links	PubChem

Structure parameters

Formula	C6 H15 B5 N2 O10
Calculated formula	C6 H15 B5 N2 O10
SMILES	O1[B]2(OB(OB1O)O)OB(OB(O2)O)O.[nH]1c([nH+]cc1)C(C)C
Title of publication	C6H15B5N2O10
Authors of publication	Beckett, Michael A.; Timmis, James; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	1246
a	8.1239 ± 0.0005 Å
b	9.4947 ± 0.0005 Å
c	9.9342 ± 0.0004 Å
α	106.587 ± 0.003°
β	91.279 ± 0.003°
γ	96.031 ± 0.003°
Cell volume	729.21 ± 0.07 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	0.072
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1452
Weighted residual factors for all reflections included in the refinement	0.1578
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520349.cif
176428	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.	1520349.cif
138352	2015-06-05	cif/ Adding structures of 1520349 via cif-deposit CGI script.	1520349.cif