Information card for entry 7050373

Structure parameters

• Formula: C72 H104 N20 O16
• Calculated formula: C75.5 H104 N20 O16
• 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: 14.2874 ± 0.0006 Å
• b: 14.6477 ± 0.0006 Å
• c: 20.236 ± 0.0008 Å
• α: 84.746 ± 0.001°
• β: 81.894 ± 0.001°
• γ: 72.131 ± 0.001°
• Cell volume: 3985.1 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0937
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.1996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No