Crystallography Open Database

Information card for entry 7005818

Preview

Coordinates	7005818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H18 Br0.5 Cl0.5 I N3 P
Calculated formula	C6 H18 Br0.51 Cl0.49 I N3 P
Title of publication	Preference for a C3 conformation in tris-dimethylaminophosphonium cations: a comparison of the reactions of (Me2N)3P with I-X (X = Cl, Br, I, CN).
Authors of publication	Barnes, Nicholas A.; Godfrey, Stephen M.; Halton, Ruth T. A.; Pritchard, Robin G.; Safi, Zaki; Sheffield, Joanne M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	30
Pages of publication	3252 - 3258
a	8.2719 ± 0.0009 Å
b	8.2719 ± 0.0009 Å
c	16.646 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	986.4 ± 0.19 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	7
Space group number	160
Hermann-Mauguin space group symbol	R 3 m :H
Hall space group symbol	R 3 -2"
Residual factor for all reflections	0.0261
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0612
Weighted residual factors for all reflections included in the refinement	0.0612
Goodness-of-fit parameter for all reflections included in the refinement	1.158
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
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.	7005818.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005818.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005818.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005818.cif