Crystallography Open Database

Information card for entry 1519976

1519975 << 1519976 >> 1519977

Preview

Coordinates	1519976.cif

Structure parameters

Chemical name	Pyrrolidinium DL-tartrate dihydrate
Formula	C8 H19 N O8
Calculated formula	C8 H19 N O8
SMILES	C(=O)([C@H]([C@@H](C(=O)O)O)O)[O-].C1CCC[NH2+]1.O.O.C(=O)([C@@H]([C@H](C(=O)O)O)O)[O-].C1CCC[NH2+]1.O.O
Title of publication	Pyrrolidinium DL-tartrate dihydrate
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	587
a	7.267 ± 0.0045 Å
b	7.3373 ± 0.0036 Å
c	11.6052 ± 0.0051 Å
α	106.343 ± 0.045°
β	101.093 ± 0.043°
γ	93.796 ± 0.058°
Cell volume	577.9 ± 0.6 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	0.1574
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.136
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	1519976.cif
137360	2015-05-26	cif/ Adding structures of 1519976 via cif-deposit CGI script.	1519976.cif