Information card for entry 7221994

Structure parameters

• Chemical name: 3-(2-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)c1c(cccc1)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: 7.6745 ± 0.0005 Å
• b: 12.8403 ± 0.0011 Å
• c: 12.6474 ± 0.0011 Å
• α: 90°
• β: 91.174 ± 0.006°
• γ: 90°
• Cell volume: 1246.05 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0309
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No