Crystallography Open Database

Information card for entry 1505080

Preview

Coordinates	1505080.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Trimethylene oxide hydrate
Formula	C3 H21.33 O8.67
Calculated formula	C3.12 H21.5733 O8.70667
Title of publication	Structure, dynamics and ordering in structure i ether clathrate hydrates from single-crystal X-ray diffraction and 2H NMR spectroscopy.
Authors of publication	Udachin, Konstantin A.; Ratcliffe, Christopher I.; Ripmeester, John A.
Journal of publication	The journal of physical chemistry. B
Year of publication	2007
Journal volume	111
Journal issue	39
Pages of publication	11366 - 11372
a	12.069 ± 0.003 Å
b	12.069 ± 0.003 Å
c	12.069 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1758 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0182
Residual factor for significantly intense reflections	0.0138
Weighted residual factors for significantly intense reflections	0.0375
Weighted residual factors for all reflections included in the refinement	0.0386
Goodness-of-fit parameter for all reflections included in the refinement	1.238
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1505080.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505080.cif
45331	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505080 via cif-deposit CGI script.	1505080.cif