Information card for entry 7200996

Structure parameters

• Common name: 1,3,5-Benzene-tri-2,6-2-pyridyl pyridazine
• Formula: C52 H40 N12 O
• Calculated formula: C52 H40 N12 O
• SMILES: c1(cc(cc(c1)c1c(c2ccccn2)nnc(c1)c1ccccn1)c1c(c2ccccn2)nnc(c1)c1ccccn1)c1c(c2ccccn2)nnc(c1)c1ccccn1.C(C)OCC
• Title of publication: N-Substituted pyridazines as building blocks in novel supramolecular architectures
• Authors of publication: Varughese, Sunil; Cooke, Gareth; Draper, Sylvia M.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 1505
• a: 12.676 ± 0.001 Å
• b: 13.597 ± 0.001 Å
• c: 13.826 ± 0.001 Å
• α: 73.3 ± 0.002°
• β: 76.27 ± 0.002°
• γ: 78.95 ± 0.002°
• Cell volume: 2197.7 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0782
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1902
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No