Information card for entry 7050375

Structure parameters

• Formula: C44 H52 I4 O8
• Calculated formula: C44 H52 I4 O8
• Title of publication: Diaminotriazine substituted 1,3-alternate Calix[4]arenes
• Authors of publication: O.G.Barton; M.Schmidtmann; A.Muller; J.Mattay
• Journal of publication: New J.Chem.(Nouv.J.Chim.)
• Year of publication: 2004
• a: 19.7097 ± 0.0007 Å
• b: 20.11 ± 0.0007 Å
• c: 25.8943 ± 0.0009 Å
• α: 90°
• β: 111.219 ± 0.001°
• γ: 90°
• Cell volume: 9567.7 ± 0.6 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 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: 0.0344
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No