Information card for entry 7222002

Structure parameters

• Chemical name: 3-[2-(4-nitrophenyl)ethenyl][1,2,4]triazolo[3,4-a]phthalazine
• Formula: C17 H11 N5 O2
• Calculated formula: C17 H11 N5 O2
• SMILES: c12n(ncc3c1cccc3)c(nn2)/C=C/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: 6.9683 ± 0.0012 Å
• b: 7.625 ± 0.0017 Å
• c: 14.408 ± 0.003 Å
• α: 75.576 ± 0.014°
• β: 87.07 ± 0.02°
• γ: 68.757 ± 0.017°
• Cell volume: 690.4 ± 0.3 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: 0.0362
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No