Information card for entry 2017780

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: C24 H30 N6
• Calculated formula: C24 H30 N6
• SMILES: C1/N=C/c2cccc(c2)[C@H]2NCCN2CC/N=C/c2cc([C@H]3N(C1)CCN3)ccc2
• 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: 9.8236 ± 0.0003 Å
• b: 9.9337 ± 0.0003 Å
• c: 12.1088 ± 0.0004 Å
• α: 92.421 ± 0.003°
• β: 98.77 ± 0.003°
• γ: 107.011 ± 0.003°
• Cell volume: 1112 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No