Crystallography Open Database

Information card for entry 7206177

7206176 << 7206177 >> 7206178

Preview

Coordinates	7206177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H34 Br2 N2 O2
Calculated formula	C12 H34 Br2 N2 O2
SMILES	C(CCCCC[N+](C)(C)C)[N+](C)(C)C.O.[Br-].O.[Br-]
Title of publication	Solid-state synthesis of mixed trihalides via reversible absorption of dihalogens by non porous onium salts
Authors of publication	Meazza, Lorenzo; Martí-Rujas, Javier; Terraneo, Giancarlo; Castiglioni, Chiara; Milani, Alberto; Pilati, Tullio; Metrangolo, Pierangelo; Resnati, Giuseppe
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	13
Pages of publication	4427
a	7.3339 ± 0.0013 Å
b	18.292 ± 0.003 Å
c	7.0915 ± 0.0012 Å
α	90°
β	108.824 ± 0.004°
γ	90°
Cell volume	900.5 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.02
Residual factor for significantly intense reflections	0.0172
Weighted residual factors for significantly intense reflections	0.0441
Weighted residual factors for all reflections included in the refinement	0.0453
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
180392 (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 7/20/61.	7206177.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206177.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206177.cif
23568	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7206177, 7206178, 7206179, 7206180, 7206181 via cif-deposit CGI script.	7206177.cif