Crystallography Open Database

Information card for entry 4024162

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Structure parameters

Formula	C42 H52 O4 S4
Calculated formula	C42 H52 O4 S4
SMILES	S1c2cc(cc(Sc3cc(cc(Sc4cc(cc(Sc5cc(cc1c5OC)C(C)(C)C)c4O)C(C)(C)C)c3OC)C(C)(C)C)c2O)C(C)(C)C
Title of publication	Partially O-Alkylated Thiacalix[4]arenes: Synthesis, Molecular and Crystal Structures, Conformational Behavior
Authors of publication	Hana Dvořáková; Jan Lang; Jiří Vlach; Jan Sýkora; Michal Čajan; Michal Himl; Michaela Pojarová; Ivan Stibor; Pavel Lhoták
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	7157 - 7166
a	10.006 ± 0.002 Å
b	20.624 ± 0.002 Å
c	20.815 ± 0.002 Å
α	90°
β	99.552 ± 0.01°
γ	90°
Cell volume	4236.1 ± 1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1603
Residual factor for significantly intense reflections	0.0715
Weighted residual factors for all reflections	0.0901
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0594
Goodness-of-fit parameter for all reflections included in the refinement	1.2258
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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