Information card for entry 4025862

Structure parameters

• Chemical name: 4,16-Dinitro-25,26,27,28-tetrapropoxythiacalix[4]arene 1,3-alternate
• Formula: C42 H50 N2 O10 S4
• Calculated formula: C42 H50 N2 O10 S4
• Title of publication: Meta Nitration of Thiacalixarenes
• Authors of publication: Ondrej Kundrat; Jan Kroupa; Stanislav Böhm; Jan Budka; Vaclav Eigner; Pavel Lhotak
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8372 - 8375
• a: 25.967 ± 0.012 Å
• b: 10.7286 ± 0.0014 Å
• c: 21.041 ± 0.009 Å
• α: 90°
• β: 131.17 ± 0.07°
• γ: 90°
• Cell volume: 4413 ± 6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections: 0.1037
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0876
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No