Crystallography Open Database

Information card for entry 1519957

1519956 << 1519957 >> 1519958

Preview

Coordinates	1519957.cif
External links	PubChem

Structure parameters

Chemical name	1,3-Diammoniumpropane L-tartrate
Formula	C7 H16 N2 O6
Calculated formula	C7 H16 N2 O6
Title of publication	1,3-Diammoniumpropane L-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	584
a	9.4109 ± 0.0012 Å
b	8.7365 ± 0.0011 Å
c	12.4478 ± 0.0014 Å
α	90°
β	102.099 ± 0.009°
γ	90°
Cell volume	1000.7 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1122
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	1519957.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.	1519957.cif
137341	2015-05-26	cif/ Adding structures of 1519957 via cif-deposit CGI script.	1519957.cif