Crystallography Open Database

Information card for entry 4512739

Preview

Coordinates	4512739.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8.5 H8 Br2 Cl N S2
Calculated formula	C8.5 H8 Br2 Cl N S2
SMILES	BrSc1sc2c([n+]1C)cccc2.[Br-].ClCCl
Title of publication	Tunable Interaction Strength and Nature of the S···Br Halogen Bonds in [(Thione)Br2] Systems
Authors of publication	Koskinen, Laura; Jääskeläinen, Sirpa; Hirva, Pipsa; Haukka, Matti
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	3
Pages of publication	1160
a	8.5309 ± 0.0005 Å
b	11.7926 ± 0.0007 Å
c	13.1939 ± 0.0008 Å
α	69.389 ± 0.002°
β	81.045 ± 0.002°
γ	83.723 ± 0.002°
Cell volume	1225.09 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4512739.cif
179675	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/27.	4512739.cif
134753	2015-04-04	cif/ Updating files of 4512737, 4512738, 4512739 Original log message: Adding full bibliography for 4512737--4512739.cif.	4512739.cif
132140	2015-02-21	cif/ Adding structures of 4512739 via cif-deposit CGI script.	4512739.cif