Information card for entry 4503587

Structure parameters

• Formula: C42 H48 N2 O8
• Calculated formula: C42 H48 N2 O8
• SMILES: c1(c(cc(cc1C)C(c1cc(c(O)c(c1)C)C)c1ccc(C(c2cc(c(c(c2)C)O)C)c2cc(c(O)c(c2)C)C)cc1)C)O.N(=O)(=O)C.N(=O)(=O)C
• Title of publication: Guest Control in the Self-Assembly of H-Shaped Host to Cyclopentanoid (5,43) Net
• Authors of publication: Thakuria, Ranjit; Sarma, Bipul; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 1471
• a: 5.2432 ± 0.0007 Å
• b: 12.1351 ± 0.0016 Å
• c: 14.5958 ± 0.0018 Å
• α: 79.407 ± 0.002°
• β: 79.795 ± 0.002°
• γ: 86.917 ± 0.002°
• Cell volume: 898.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• 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: 0.1319
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No