Information card for entry 7110900

Structure parameters

• Formula: C51 H77 N3.5 O4
• Calculated formula: C51 H77 N3.5 O4
• Title of publication: Amine guest size and hydrogen-bonding influence the structures of p-tert-butylcalix[4]arene inclusions
• Authors of publication: Brouwer, Eric B.; Udachin, Kostantin A.; Enright, Gary D.; Ripmeester, John A.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 1905
• a: 19.8406 ± 0.0012 Å
• b: 39.31 ± 0.002 Å
• c: 13.309 ± 0.0008 Å
• α: 90°
• β: 108.107 ± 0.001°
• γ: 90°
• Cell volume: 9866.1 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2057
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No