Crystallography Open Database

Information card for entry 4510162

Preview

Coordinates	4510162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 N O4 S
Calculated formula	C15 H15 N O4 S
Title of publication	Insight into the Mechanism of Formation of Channel Hydrates via Templating
Authors of publication	Stokes, Stephen P.; Seaton, Colin C.; Eccles, Kevin S.; Maguire, Anita R.; Lawrence, Simon E.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	1158
a	12.898 ± 0.0006 Å
b	5.6734 ± 0.0003 Å
c	22.5802 ± 0.0012 Å
α	90°
β	104 ± 0.001°
γ	90°
Cell volume	1603.24 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0848
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	0.882
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179648 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/01.	4510162.cif
106378	2014-03-15	cif/ Adding structures of 4510162 via cif-deposit CGI script.	4510162.cif