Crystallography Open Database

Information card for entry 4034505

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Structure parameters

Formula	C54 H76 O4 S2
Calculated formula	C54 H76 O4 S2
SMILES	c12Sc3cc(cc(Cc4cc(cc(Sc5cc(cc(Cc(cc(c1)C(C)(C)C)c2OCCC)c5OCCC)C(C)(C)C)c4OCCC)C(C)(C)C)c3OCCC)C(C)(C)C
Title of publication	Chemistry of 2,14-Dithiacalix[4]arene: Alkylation and Conformational Behavior of Peralkylated Products.
Authors of publication	Kortus, Daniel; Mikšátko, Jiří; Kundrát, Ondřej; Babor, Martin; Eigner, Václav; Dvořáková, Hana; Lhoták, Pavel
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	18
Pages of publication	11572 - 11580
a	9.3862 ± 0.0003 Å
b	14.2171 ± 0.0005 Å
c	19.5174 ± 0.0007 Å
α	100.48 ± 0.001°
β	99.0902 ± 0.001°
γ	93.0281 ± 0.001°
Cell volume	2519.94 ± 0.15 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for all reflections	0.0976
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	0.9497
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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