Crystallography Open Database

Information card for entry 4112810

Preview

Coordinates	4112810.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ethine hydrate
Chemical name	clathrate hydrate of ethine
Formula	C14.2 H60.2 O46
Calculated formula	C16.056 H92 O46
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	11.895 ± 0.003 Å
b	11.895 ± 0.003 Å
c	11.895 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1683 ± 0.7 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	3
Space group number	223
Hermann-Mauguin space group symbol	P m -3 n
Hall space group symbol	-P 4n 2 3
Residual factor for all reflections	0.0984
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.269
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
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.	4112810.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112810.cif
65226	2012-09-05	cif/ Adding structures of 4112810 via cif-deposit CGI script.	4112810.cif