Crystallography Open Database

Information card for entry 4512737

Preview

Coordinates	4512737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H6 Br4 N2 S
Calculated formula	C7 H6 Br4 N2 S
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	8.2516 ± 0.0003 Å
b	8.6933 ± 0.0002 Å
c	8.9277 ± 0.0003 Å
α	98.4 ± 0.003°
β	113.166 ± 0.003°
γ	92.397 ± 0.002°
Cell volume	578.98 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0222
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.0562
Goodness-of-fit parameter for all reflections included in the refinement	1.16
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179675 (current)	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.	4512737.cif
134753	2015-04-04	cif/ Updating files of 4512737, 4512738, 4512739 Original log message: Adding full bibliography for 4512737--4512739.cif.	4512737.cif
132138	2015-02-21	cif/ Adding structures of 4512737 via cif-deposit CGI script.	4512737.cif