Crystallography Open Database

Information card for entry 7211799

Preview

Coordinates	7211799.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cyclohexanone chloroform clathrate (1:1)
Chemical name	cyclohexanone chloroform clathrate (1:1)
Formula	C7 H11 Cl3 O
Calculated formula	C7 H11 Cl3 O
SMILES	ClC(Cl)Cl.O=C1CCCCC1
Title of publication	Low-melting molecular complexes of chloroform
Authors of publication	Yufit, D. S.; Howard, J. A. K.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	3
Pages of publication	737
a	6.044 ± 0.0012 Å
b	9.0987 ± 0.0018 Å
c	9.5963 ± 0.0019 Å
α	98.82 ± 0.03°
β	100.43 ± 0.03°
γ	97.22 ± 0.03°
Cell volume	506.44 ± 0.19 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	7211799.cif
92394	2014-01-12	cif/ Adding structures of 7211797, 7211798, 7211799, 7211800, 7211801, 7211802 via cif-deposit CGI script.	7211799.cif