Crystallography Open Database

Information card for entry 4516271

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Structure parameters

Formula	C28 H20 Br4 O4 S4
Calculated formula	C28 H20 Br4 O4 S4
SMILES	Brc1cc2Sc3cc(Br)cc(Sc4c(OC)c(Sc5cc(Br)cc(Sc(c2OC)c1)c5OC)cc(Br)c4)c3OC
Title of publication	Halogen Interactions in Macrocyclic Thiacalix[4]arene Systems
Authors of publication	Yamada, Manabu; Hamada, Fumio
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	4
Pages of publication	1889
a	13.7171 ± 0.0005 Å
b	18.5012 ± 0.0007 Å
c	23.9413 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	6075.9 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	0.885
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516271.cif
231218	2019-11-22	cif/ Adding structures of 4516271, 4516272, 4516273, 4516274, 4516275, 4516276, 4516277, 4516278 via cif-deposit CGI script.	4516271.cif