Crystallography Open Database

Information card for entry 4512738

Preview

Coordinates	4512738.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H5 Br2 N S2
Calculated formula	C7 H5 Br2 N S2
SMILES	BrSc1sc2ccccc2[nH+]1.[Br-]
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	3.98635 ± 0.00009 Å
b	9.2709 ± 0.0002 Å
c	25.0901 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	927.26 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0246
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	4512738.cif
134753	2015-04-04	cif/ Updating files of 4512737, 4512738, 4512739 Original log message: Adding full bibliography for 4512737--4512739.cif.	4512738.cif
132139	2015-02-21	cif/ Adding structures of 4512738 via cif-deposit CGI script.	4512738.cif