Information card for entry 7222000

Structure parameters

• Chemical name: 3-(4-nitrophenyl)[1,2,4]triazolo[3,4-a]phthalazine
• Formula: C15 H9 N5 O2
• Calculated formula: C15 H9 N5 O2
• SMILES: c12n(ncc3c1cccc3)c(nn2)c1ccc(cc1)N(=O)=O
• Title of publication: Solid-state studies of phthalazinylhydrazones and triazolophthalazines: the role of the nitro group
• Authors of publication: Trzesowska-Kruszynska, Agata
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 40
• Pages of publication: 7702
• a: 7.0341 ± 0.0009 Å
• b: 7.376 ± 0.0009 Å
• c: 12.4146 ± 0.0011 Å
• α: 79.762 ± 0.006°
• β: 79.663 ± 0.009°
• γ: 78.553 ± 0.009°
• Cell volume: 614.27 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0381
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No