Crystallography Open Database

Information card for entry 7211797

Preview

Coordinates	7211797.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Methanol chloroform clathrate (1:1)
Chemical name	Methanol chloroform clathrate (1:1)
Formula	C2 H5 Cl3 O
Calculated formula	C2 H5 Cl3 O
SMILES	ClC(Cl)Cl.OC
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	18.21 ± 0.004 Å
b	7.692 ± 0.002 Å
c	4.6608 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	652.8 ± 0.2 Å³
Cell temperature	185 ± 2 K
Ambient diffraction temperature	185 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	7211797.cif
92394	2014-01-12	cif/ Adding structures of 7211797, 7211798, 7211799, 7211800, 7211801, 7211802 via cif-deposit CGI script.	7211797.cif