Crystallography Open Database

Information card for entry 4501861

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Structure parameters

Formula	C12 H6 Br4 O4 S
Calculated formula	C12 H6 Br4 O4 S
SMILES	c1(c(cc(cc1Br)S(=O)(=O)c1cc(c(c(c1)Br)O)Br)Br)O
Title of publication	Rare Case of a Triple-Stranded Molecular Braid in an Organic Cocrystal
Authors of publication	Lü, Jian; Han, Li-Wei; Lin, Jing-Xiang; Liu, Tian-Fu; Cao, Rong
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	10
Pages of publication	4217
a	13.563 ± 0.006 Å
b	12.075 ± 0.005 Å
c	9.293 ± 0.004 Å
α	90°
β	91.723 ± 0.006°
γ	90°
Cell volume	1521.3 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	0.847
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4501861.cif
179549	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/18.	4501861.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501861.cif
36140	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501861 via cif-deposit CGI script.	4501861.cif