Information card for entry 7221997

Structure parameters

• Chemical name: 3-(3-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)c1cc(ccc1)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: 7.6948 ± 0.0008 Å
• b: 7.7883 ± 0.0008 Å
• c: 23.7516 ± 0.0019 Å
• α: 85.64 ± 0.004°
• β: 84.706 ± 0.005°
• γ: 61.897 ± 0.004°
• Cell volume: 1249.4 ± 0.2 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 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: 0.0932
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1906
• Weighted residual factors for all reflections included in the refinement: 0.2052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No