Crystallography Open Database

Information card for entry 4021795

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Structure parameters

Formula	C52.5 H65 Cl N4 O8 S4
Calculated formula	C52.5 H65 Cl N4 O8 S4
SMILES	ClCCl.S1c2cc(cc3Sc4cc(cc5Sc6cc(cc(Sc7cc(cc1c7OCC(=O)NCCNC(=O)COc45)C(C)(C)C)c6OCC(=O)NCCNC(=O)COc23)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Synthesis of Unique Cagelike Thiacalix[4]arene Derivatives in a 1,3-Alternate Conformation
Authors of publication	Václav Št'astný; Ivan Stibor; Ivana Císarřová; Jan Sýkora; Michaela Pojarová; Pavel Lhoták
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	5404 - 5406
a	21.518 ± 0.0001 Å
b	27.62 ± 0.0002 Å
c	18.686 ± 0.0002 Å
α	90°
β	107.492 ± 0.0004°
γ	90°
Cell volume	10592.1 ± 0.15 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
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	0.0756
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for all reflections	0.0758
Weighted residual factors for significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.059
Goodness-of-fit parameter for all reflections included in the refinement	1.0892
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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