Crystallography Open Database

Information card for entry 4511724

Preview

Coordinates	4511724.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	paraldehyde
Chemical name	2,4,6-trimethyl-1,3,5-trioxane
Formula	C6 H12 O3
Calculated formula	C6 H12 O3
SMILES	O1C(OC(OC1C)C)C
Title of publication	Trimethyltrioxane (Paraldehyde) and Its Halomethanes Complexes: Crystallization, Structures, and Analysis of Packing Motifs
Authors of publication	Yufit, D. S.; Shishkin, O. V.; Zubatyuk, R. I.; Howard, J. A. K.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	9
Pages of publication	4303
a	12.8475 ± 0.0012 Å
b	8.1256 ± 0.0005 Å
c	14.3082 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1493.7 ± 0.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179664 (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 4/51/17.	4511724.cif
122864	2014-09-06	cif/ Updating files of 4511720, 4511721, 4511722, 4511723, 4511724 Original log message: Adding full bibliography for 4511720--4511724.cif.	4511724.cif
120948	2014-07-31	cif/ Adding structures of 4511720, 4511721, 4511722, 4511723, 4511724 via cif-deposit CGI script.	4511724.cif