Information card for entry 7717153

Structure parameters

• Formula: C61 H78 F N3 O
• Calculated formula: C61 H78 F N3 O
• Title of publication: De novo fabrication of higher arene ring incorporated contorted calix[2]phyrin(2.2.1.1.1) and its F− bound complex
• Authors of publication: Pradhan, Sourav Ranjan; Prasad, Chetan Kumar; Das, Mainak; Srinivasan, A.
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 36
• Pages of publication: 15258 - 15263
• a: 14.0491 ± 0.0011 Å
• b: 21.171 ± 0.0012 Å
• c: 18.6212 ± 0.0016 Å
• α: 90°
• β: 106.367 ± 0.009°
• γ: 90°
• Cell volume: 5314.1 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1621
• Residual factor for significantly intense reflections: 0.1199
• Weighted residual factors for significantly intense reflections: 0.2604
• Weighted residual factors for all reflections included in the refinement: 0.2854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No