Crystallography Open Database

Information card for entry 7207491

7207490 << 7207491 >> 7207492

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Coordinates	7207491.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dichloromethane dioxane co-crystal
Chemical name	dichloromethane 1,4-dioxane clathrate (2:1)
Formula	C6 H12 Cl4 O2
Calculated formula	C6 H12 Cl4 O2
SMILES	C1OCCOC1.C(Cl)Cl.C(Cl)Cl
Title of publication	Low melting molecular complexes. The structures of molecular complexes of tri- and di-chloromethanes with small ketones and 1,4-dioxane
Authors of publication	Yufit, D. S.; Howard, J. A. K.
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	6
Pages of publication	2003
a	7.8287 ± 0.0013 Å
b	10.025 ± 0.002 Å
c	14.764 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1158.7 ± 0.4 Å³
Cell temperature	195 ± 0.2 K
Ambient diffraction temperature	195 ± 0.2 K
Number of distinct elements	4
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	0.0512
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7207491.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207491.cif
37654	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 7207483, 7207484, 7207485, 7207486, 7207487, 7207488, 7207489, 7207490, 7207491 via cif-deposit CGI script.	7207491.cif