Crystallography Open Database

Information card for entry 7207484

7207483 << 7207484 >> 7207485

Preview

Coordinates	7207484.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dichloromethane cyclobutanone co-crystal
Chemical name	dichloromethane cyclobutanone clathrate (1:2)
Formula	C9 H14 Cl2 O2
Calculated formula	C9 H14 Cl2 O2
SMILES	C1(=O)CCC1.ClCCl.C1(=O)CCC1
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	10.3053 ± 0.0012 Å
b	20.118 ± 0.002 Å
c	5.5119 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1142.74 ± 0.19 Å³
Cell temperature	180 ± 0.2 K
Ambient diffraction temperature	180 ± 0.2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
180405 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/74.	7207484.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207484.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.	7207484.cif