Information card for entry 7717152

Structure parameters

• Formula: C45 H40 N2
• Calculated formula: C45 H40 N2
• 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: 18.0411 ± 0.0002 Å
• b: 25.9133 ± 0.0003 Å
• c: 7.6346 ± 0.0001 Å
• α: 90°
• β: 95.64 ± 0.001°
• γ: 90°
• Cell volume: 3551.93 ± 0.07 ų
• Cell temperature: 111.5 ± 1 K
• Ambient diffraction temperature: 111.5 ± 1 K
• Number of distinct elements: 3
• 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: 0.0601
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No