Information card for entry 7150581

Structure parameters

• Formula: C65 H89 I N2 O8
• Calculated formula: C65 H89 I N2 O8
• SMILES: C1c2c3c(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c1cc(c2)C(C)(C)C)OCCC)OCCCNC(=O)c1cc(C(=O)NCCCO3)cc(c1)I)OCCC.OC.O
• Title of publication: Tetra-urea calix[4]arenes 1,3-bridged at the narrow rim
• Authors of publication: Podoprygorina, Ganna; Bolte, Michael; Böhmer, Volker
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 1592 - 1598
• a: 11.2099 ± 0.0005 Å
• b: 15.8759 ± 0.0006 Å
• c: 35.534 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6323.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No