Crystallography Open Database

Information card for entry 1519908

1519907 << 1519908 >> 1519909

Preview

Coordinates	1519908.cif
External links	PubChem

Structure parameters

Chemical name	1,3-diammoniumpropane DL-tartrate
Formula	C7 H16 N2 O6
Calculated formula	C7 H16 N2 O6
SMILES	O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-].[NH3+]CCC[NH3+].O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[NH3+]CCC[NH3+]
Title of publication	1,3-Diammoniumpropane DL-tartrate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.; Threlfall, Terence L.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	585
a	8.819 ± 0.0019 Å
b	13.1 ± 0.005 Å
c	8.3959 ± 0.0019 Å
α	90°
β	97.52 ± 0.03°
γ	90°
Cell volume	961.6 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0626
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1366
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519908.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.	1519908.cif
137241	2015-05-22	cif/ Adding structures of 1519908 via cif-deposit CGI script.	1519908.cif