Crystallography Open Database

Information card for entry 1519905

1519904 << 1519905 >> 1519906

Preview

Coordinates	1519905.cif

Structure parameters

Formula	C10 H20 N2 O5
Calculated formula	C10 H20 N2 O5
SMILES	C(=O)(C(CC(=O)OC)N1CC[NH+](CC1)C)[O-].O
Title of publication	C10H20N2O5
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	564
a	6.5398 ± 0.0002 Å
b	9.4992 ± 0.0004 Å
c	10.2235 ± 0.0003 Å
α	91.506 ± 0.002°
β	91.388 ± 0.002°
γ	107.346 ± 0.002°
Cell volume	605.68 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	1519905.cif
137238	2015-05-22	cif/ Adding structures of 1519905 via cif-deposit CGI script.	1519905.cif