Information card for entry 7221995

Structure parameters

• Chemical name: 2-(3-nitrobenzylidene)-1-(phthalazin-1(2H)-ylidene)hydrazinium chloride
• Formula: C15 H12 Cl N5 O2
• Calculated formula: C15 H12 Cl N5 O2
• SMILES: c1([nH+]ncc2c1cccc2)N/N=C/c1cc(ccc1)N(=O)=O.[Cl-]
• 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: 7.9151 ± 0.0008 Å
• b: 14.3022 ± 0.0011 Å
• c: 12.8292 ± 0.0009 Å
• α: 90°
• β: 105.157 ± 0.009°
• γ: 90°
• Cell volume: 1401.8 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0255
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No