Information card for entry 2243149

Structure parameters

• Chemical name: Methyl 4-[3,6-bis(pyridin-2-yl)pyridazin-4-yl]benzoate
• Formula: C22 H16 N4 O2
• Calculated formula: C22 H16 N4 O2
• SMILES: O=C(OC)c1ccc(c2cc(nnc2c2ncccc2)c2ncccc2)cc1
• Title of publication: Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of methyl 4-[3,6-bis(pyridin-2-yl)pyridazin-4-yl]benzoate
• Authors of publication: Filali, Mouad; El Ghayati, Lhoussaine; Hökelek, Tuncer; Mague, Joel T.; Ben-Tama, Abdessalam; El Hadrami, El Mestafa; Sebbar, Nada Kheira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 11
• Pages of publication: 1672 - 1678
• a: 6.0464 ± 0.0001 Å
• b: 11.7175 ± 0.0003 Å
• c: 13.2931 ± 0.0003 Å
• α: 95.735 ± 0.001°
• β: 95.813 ± 0.001°
• γ: 101.78 ± 0.001°
• Cell volume: 910.16 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes