Information card for entry 7112024

Structure parameters

• Formula: C49 H70 N6 O4 S3
• Calculated formula: C49 H70 N6 O4 S3
• SMILES: S=C1N2CCN1Cc1c(O)c(cc(c1)C(C)(C)C)CN1C(=S)N(CC1)Cc1c(O)c(cc(c1)C(C)(C)C)CN1C(=S)N(CC1)Cc1c(O)c(cc(c1)C(C)(C)C)C2.CCOCC
• Title of publication: Multifarenes: new modular cavitands
• Authors of publication: Galit Parvari; Senthilmurugan Annamalai; Iris Borovoi; Helena Chechik; Mark Botoshansky; Doron Pappo; Ehud Keinan
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2494
• a: 12.741 ± 0.001 Å
• b: 12.741 ± 0.001 Å
• c: 27.303 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3838.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0914
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.192
• Weighted residual factors for all reflections included in the refinement: 0.2091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No