Crystallography Open Database

Information card for entry 4516275

Preview

Coordinates	4516275.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H68 Br4 O4 S4
Calculated formula	C52 H68 Br4 O4 S4
SMILES	Brc1cc2Sc3cc(Br)cc(Sc4c(OCCCCCCC)c(Sc5cc(Br)cc(Sc(c2OCCCCCCC)c1)c5OCCCCCCC)cc(Br)c4)c3OCCCCCCC
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	9.8299 ± 0.0015 Å
b	17.253 ± 0.003 Å
c	18.068 ± 0.003 Å
α	102.319 ± 0.004°
β	104.777 ± 0.004°
γ	101.482 ± 0.005°
Cell volume	2788.5 ± 0.8 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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 significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.2837
Goodness-of-fit parameter for all reflections included in the refinement	1.144
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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