Information card for entry 4502695

Structure parameters

• Formula: C20 H14 N4
• Calculated formula: C20 H14 N4
• SMILES: n1nc(c2cnccc2)cc(c2ccccc2)c1c1cnccc1
• 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: 14.359 ± 0.004 Å
• b: 7.104 ± 0.002 Å
• c: 15.82 ± 0.005 Å
• α: 90°
• β: 105.42 ± 0.006°
• γ: 90°
• Cell volume: 1555.6 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1217
• 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