Crystallography Open Database

Information card for entry 1519961

1519960 << 1519961 >> 1519962

Preview

Coordinates	1519961.cif

Structure parameters

Chemical name	Di-1-phenylethylammonium tartrate
Formula	C20 H28 N2 O6
Calculated formula	C20 H28 N2 O6
SMILES	C(=O)([C@@H]([C@H](C(=O)[O-])O)O)[O-].c1(ccccc1)[C@H](C)[NH3+].c1(ccccc1)[C@H](C)[NH3+]
Title of publication	Di-1-phenylethylammonium tartrate
Authors of publication	Callear, Samantha K.; Gelbrich, Thomas; Threlfall, Terence L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	557
a	5.5528 ± 0.0006 Å
b	16.018 ± 0.0018 Å
c	11.7768 ± 0.0019 Å
α	90°
β	103.378 ± 0.009°
γ	90°
Cell volume	1019.1 ± 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	0.052
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1519961.cif
137345	2015-05-26	cif/ Adding structures of 1519961 via cif-deposit CGI script.	1519961.cif