Crystallography Open Database

Information card for entry 1513331

Preview

Coordinates	1513331.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L-cystine
Chemical name	L-(-)-3,3'-Dithiobis(2-aminopropanoic acid)
Formula	C6 H12 N2 O4 S2
Calculated formula	C6 H12 N2 O4 S2
SMILES	[NH3+][C@@H](CSSC[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]
Title of publication	The effect of pressure on the crystal structure of hexagonalL-cystine
Authors of publication	Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay; Warren, John E.
Journal of publication	Journal of Synchrotron Radiation
Year of publication	2005
Journal volume	12
Journal issue	5
Pages of publication	598 - 607
a	5.3141 ± 0.0001 Å
b	5.3141 ± 0.0001 Å
c	54.291 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	1327.75 ± 0.08 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	178
Hermann-Mauguin space group symbol	P 61 2 2
Hall space group symbol	P 61 2 (0 0 5)
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for all reflections	0.1122
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.0538
Diffraction radiation wavelength	0.6774 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513331.cif
99302	2014-01-30	cif/ Adding structures of 1513328, 1513329, 1513330, 1513331, 1513332 via cif-deposit CGI script.	1513331.cif