Crystallography Open Database

Information card for entry 2021506

2021505 << 2021506 >> 2021507

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Structure parameters

Common name	β-Alanine‒<i>DL</i>-tartaric acid (1/1)
Chemical name	β-Alaninium <i>DL</i>-tartarate
Formula	C7 H13 N O8
Calculated formula	C7 H13 N O8
SMILES	O[C@@H](C(=O)O)[C@@H](O)C(=O)O.O=C([O-])CC[NH3+].O[C@H](C(=O)O)[C@H](O)C(=O)O.O=C([O-])CC[NH3+]
Title of publication	Concomitant cocrystal and salt: no interconversion in the solid state
Authors of publication	Losev, Evgeniy A.; Boldyreva, Elena
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	3
a	4.8784 ± 0.0005 Å
b	9.4546 ± 0.0004 Å
c	21.7693 ± 0.0006 Å
α	90°
β	103.002 ± 0.005°
γ	90°
Cell volume	978.33 ± 0.11 Å³
Cell temperature	225 K
Ambient diffraction temperature	225 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	0.0655
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
213640 (current)	2019-02-14	cif/ hkl/ Adding structures of 2021489, 2021490, 2021491, 2021492, 2021493, 2021494, 2021495, 2021496, 2021497, 2021498, 2021499, 2021500, 2021501, 2021502, 2021503, 2021504, 2021505, 2021506, 2021507, 2021508 via cif-deposit CGI script.	2021506.cif 2021506.hkl