Information card for entry 4504927

Structure parameters

• Formula: C63 H65 N9 O8
• Calculated formula: C63 H65 N9 O8
• SMILES: Oc1c2cc(c(O)c1)C(c1c(O)cc(O)c(c1)C(c1c(O)cc(O)c(c1)C(c1c(O)cc(O)c(c1)C2C)C)C)C.n1cc(cnc1)c1cncnc1.N#CC.N#CC.N#CC.N#CC.N#CC.c1(ccccc1)Cc1ccccc1
• Title of publication: The Quest for Chain-Link Hydrogen-Bonded Capsules: Self-Assembly of C-Methyl Calix[4]resorcinarene with 5,5‘-Bipyrimidine
• Authors of publication: Barnes, Charles L.; Bosch, Eric
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 1049
• a: 15.5432 ± 0.0011 Å
• b: 15.8676 ± 0.0011 Å
• c: 15.917 ± 0.0011 Å
• α: 94.926 ± 0.001°
• β: 117.339 ± 0.001°
• γ: 115.926 ± 0.001°
• Cell volume: 2927.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1632
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No