Crystallography Open Database

Information card for entry 7211801

Preview

Coordinates	7211801.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	diethylamine chloroform clathrate (1:1)
Chemical name	diethylamine chloroform clathrate (1:1)
Formula	C5 H12 Cl3 N
Calculated formula	C5 H12 Cl3 N
SMILES	ClC(Cl)Cl.N(CC)CC
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	7.1434 ± 0.0009 Å
b	10.4147 ± 0.0015 Å
c	13.2477 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	985.6 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
180449 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/18.	7211801.cif
92394	2014-01-12	cif/ Adding structures of 7211797, 7211798, 7211799, 7211800, 7211801, 7211802 via cif-deposit CGI script.	7211801.cif