Information card for entry 1507468

Structure parameters

• Formula: C64 H89 Cl6 N5 O8
• Calculated formula: C64 H89 Cl6 N5 O8
• Title of publication: Complexation of Small Molecules by Open-Ended Resorcarene Hosts
• Authors of publication: Falábu, Dezsö; Shivanyuk, Alexander; Nissinen, Maija; Rissanen, Kari
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 18
• Pages of publication: 3019
• a: 12.621 ± 0.004 Å
• b: 22.358 ± 0.004 Å
• c: 23.335 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6585 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.1247
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No