Information card for entry 4502697

Structure parameters

• Formula: C36 H30 N8 O2
• Calculated formula: C36 H30 N8 O2
• SMILES: c1(ccccn1)c1c(cc(c2ccccn2)nn1)c1ccc(c2c(c3ccccn3)nnc(c2)c2ccccn2)cc1.CO.CO
• Title of publication: Pyridazines in Crystal Engineering. A Systematic Evaluation of the Role of Isomerism and Steric Factors in Determining Crystal Packing and Nano/Microcrystal Morphologies
• Authors of publication: Varughese, Sunil; Draper, Sylvia M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 2571
• a: 35.65 ± 0.005 Å
• b: 35.65 ± 0.005 Å
• c: 6.306 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6941 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No