Crystallography Open Database

Information card for entry 7219328

7219327 << 7219328 >> 7219329

Preview

Coordinates	7219328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H28 Br3 Cl N2 O2
Calculated formula	C13 H28 Br3 Cl N2 O2
SMILES	BrC(Br)(Br)N(=O)=O.[Cl-].[N+](CCC)(CCC)(CCC)CCC
Title of publication	From charge transfer to electron transfer in halogen-bonded complexes of electrophilic bromocarbons with halide anions.
Authors of publication	Rosokha, Sergiy V.; Traversa, Alfredo
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2015
Journal volume	17
Journal issue	7
Pages of publication	4989 - 4999
a	16.0589 ± 0.0013 Å
b	13.638 ± 0.0009 Å
c	18.3496 ± 0.0013 Å
α	90°
β	95.258 ± 0.004°
γ	90°
Cell volume	4001.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1065
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1598
Weighted residual factors for all reflections included in the refinement	0.175
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
180524 (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 7/21/93.	7219328.cif
133567	2015-03-06	cif/ Updating files of 7219328, 7219329, 7219330 Original log message: Adding full bibliography for 7219328--7219330.cif.	7219328.cif
129713	2015-01-17	cif/ Adding structures of 7219328, 7219329, 7219330 via cif-deposit CGI script.	7219328.cif