Crystallography Open Database

Information card for entry 4516272

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Structure parameters

Formula	C32 H28 Br4 O4 S4
Calculated formula	C32 H28 Br4 O4 S4
SMILES	Brc1cc2Sc3cc(Br)cc(Sc4cc(Br)cc(Sc5cc(Br)cc(Sc(c1)c2OCC)c5OCC)c4OCC)c3OCC
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	14.0426 ± 0.0007 Å
b	15.5862 ± 0.0008 Å
c	16.1438 ± 0.0007 Å
α	90°
β	92.0962 ± 0.0015°
γ	90°
Cell volume	3531 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for all reflections included in the refinement	0.1376
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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.	4516272.cif
231218	2019-11-22	cif/ Adding structures of 4516271, 4516272, 4516273, 4516274, 4516275, 4516276, 4516277, 4516278 via cif-deposit CGI script.	4516272.cif