Information card for entry 4034509

Structure parameters

• Formula: C54 H76 O4 S2
• Calculated formula: C54.0032 H76.0094 O4 S2.0002
• 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: 10.4974 ± 0.0004 Å
• b: 13.0623 ± 0.0005 Å
• c: 19.5386 ± 0.0007 Å
• α: 108.273 ± 0.0012°
• β: 93.3489 ± 0.0012°
• γ: 96.5858 ± 0.0013°
• Cell volume: 2514.57 ± 0.16 ų
• 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: 0.0462
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.1156
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9554
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No