Crystallography Open Database

Information card for entry 1520244

1520243 << 1520244 >> 1520245

Preview

Coordinates	1520244.cif
External links	PubChem

Structure parameters

Chemical name	DL-Tartaric acid & TEMED trihydrate
Formula	C10 H28 N2 O9
Calculated formula	C10 H28 N2 O9
SMILES	C(=O)([C@H]([C@@H](C(=O)[O-])O)O)[O-].C[NH+](CC[NH+](C)C)C.O.O.O.C(=O)([C@@H]([C@H](C(=O)[O-])O)O)[O-].C[NH+](CC[NH+](C)C)C.O.O.O
Title of publication	DL-tartaric acid + TEMED
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	452
a	6.1179 ± 0.0014 Å
b	8.672 ± 0.002 Å
c	15.182 ± 0.008 Å
α	90.92 ± 0.03°
β	91.41 ± 0.03°
γ	99.79 ± 0.02°
Cell volume	793.3 ± 0.5 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	0.0635
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1520244.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.	1520244.cif
137863	2015-06-04	cif/ Adding structures of 1520244 via cif-deposit CGI script.	1520244.cif