Crystallography Open Database

Information card for entry 1520374

1520373 << 1520374 >> 1520375

Preview

Coordinates	1520374.cif
External links	PubChem

Structure parameters

Formula	C7 H14 B5 N O10
Calculated formula	C7 H14 B5 N O10
SMILES	[B]12(OB(OB(O1)O)O)OB(OB(O2)O)O.C(c1ccccc1)[NH3+]
Title of publication	C7H14B5O10N
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	703
a	9.3511 ± 0.0002 Å
b	14.5157 ± 0.0004 Å
c	10.467 ± 0.0002 Å
α	90°
β	90.778 ± 0.002°
γ	90°
Cell volume	1420.64 ± 0.06 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	0.0457
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
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.	1520374.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.	1520374.cif
138377	2015-06-05	cif/ Adding structures of 1520374 via cif-deposit CGI script.	1520374.cif