Information card for entry 2017781

Structure parameters

• Chemical name: '3,6,9,17,20,23-hexa-azapentacyclo(23.3.1.1^11,15^.0^2,6^.0^16,20^)triaconta -1(29),9,11,13,15(30),23,25,27-octaene
• Formula: C76 H96 N20 O0.68
• Calculated formula: C76 H96 N20 O0.684
• Title of publication: Conformational polymorphism in a Schiff-base macrocyclic organic ligand: an experimental and theoretical study
• Authors of publication: Lo Presti, Leonardo; Soave, Raffaella; Longhi, Mariangela; Ortoleva, Emanuele
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: 527 - 543
• a: 12.2369 ± 0.0014 Å
• b: 12.5634 ± 0.0013 Å
• c: 13.0094 ± 0.0014 Å
• α: 87.378 ± 0.003°
• β: 68.153 ± 0.003°
• γ: 79.441 ± 0.003°
• Cell volume: 1824.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2135
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No