Crystallography Open Database

Information card for entry 1559961

Preview

Coordinates	1559961.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sodium Saccharinate 1.875-Hydrate
Formula	C7 H4 N Na O4.875 S
Calculated formula	C7 H4 N Na O5.1091 S
Title of publication	Single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate
Authors of publication	Rekis, Toms; Schaller, Achim M.; Kotla, Surya Rohith; Schönleber, Andreas; Noohinejad, Leila; Tolkiehn, Martin; Paulmann, Carsten; van Smaalen, Sander
Journal of publication	IUCrJ
Year of publication	2021
Journal volume	8
Journal issue	1
Pages of publication	139 - 147
a	18.5729 ± 0.0001 Å
b	7.0819 ± 0.0001 Å
c	29.0233 ± 0.0001 Å
α	89.9808 ± 0.0013°
β	93.511 ± 0.0001°
γ	89.9763 ± 0.0014°
Cell volume	3810.31 ± 0.06 Å³
Cell temperature	40 K
Ambient diffraction temperature	40 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	C -1
Hall space group symbol	-C 1
Residual factor for all reflections	0.1065
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.061
Goodness-of-fit parameter for significantly intense reflections	3
Goodness-of-fit parameter for all reflections included in the refinement	2.49
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.5 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
261806 (current)	2021-02-05	cif/ Updating files of 1559957, 1559958, 1559959, 1559960, 1559961 Original log message: Adding full bibliography for 1559957--1559961.cif.	1559961.cif
260562	2021-01-06	cif/ Adding structures of 1559957, 1559958, 1559959, 1559960, 1559961 via cif-deposit CGI script.	1559961.cif