Crystallography Open Database

Information card for entry 4112808

Preview

Coordinates	4112808.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	clathrate hydrate of propane, methane and ethanole
Formula	C38.9 H395.6 O136
Calculated formula	C55.6 H336 O136
Title of publication	Gas Hydrate Single-Crystal Structure Analyses
Authors of publication	Michael T. Kirchner; Roland Boese; W. Edward Billups; Lewis R. Norman
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	9407 - 9412
a	17.1925 ± 0.001 Å
b	17.1925 ± 0.001 Å
c	17.1925 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5081.8 ± 0.5 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	3
Space group number	227
Hermann-Mauguin space group symbol	F d -3 m :2
Hall space group symbol	-F 4vw 2vw 3
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
178899 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/28.	4112808.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112808.cif
65224	2012-09-05	cif/ Adding structures of 4112808 via cif-deposit CGI script.	4112808.cif