Information card for entry 4502698

Structure parameters

• Formula: C36 H30 N8 O2
• Calculated formula: C36 H30 N8 O2
• SMILES: c1(c(cc(c2ccncc2)nn1)c1ccc(c2c(c3ccncc3)nnc(c2)c2ccncc2)cc1)c1ccncc1.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: 11.776 ± 0.001 Å
• b: 17.635 ± 0.001 Å
• c: 7.598 ± 0.002 Å
• α: 90°
• β: 106.24 ± 0.001°
• γ: 90°
• Cell volume: 1514.9 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0382
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No