Crystallography Open Database

Information card for entry 1520147

1520146 << 1520147 >> 1520148

Preview

Coordinates	1520147.cif
External links	PubChem

Structure parameters

Formula	C4 H20 B6 N2 O14
Calculated formula	C4 H20 B6 N2 O14
SMILES	[B]1(OB(OB(O1)O)O)(O)O.C1[NH2+]CC[NH2+]C1.[B]1(OB(OB(O1)O)O)(O)O
Title of publication	C4 H20 B6 N2 O14
Authors of publication	Beckett, Michael A.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	590
a	5.7619 ± 0.0002 Å
b	6.3796 ± 0.0002 Å
c	11.6206 ± 0.0005 Å
α	92.684 ± 0.002°
β	98.06 ± 0.002°
γ	114.75 ± 0.002°
Cell volume	381.43 ± 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	0.0525
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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.	1520147.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.	1520147.cif
137588	2015-06-01	cif/ Adding structures of 1520147 via cif-deposit CGI script.	1520147.cif