Information card for entry 2216876

Structure parameters

• Chemical name: Phthalazin-1(2H)-one‒picric acid (1/1)
• Formula: C14 H9 N5 O8
• Calculated formula: C14 H9 N5 O8
• SMILES: O=c1[nH]ncc2ccccc12.c1(c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)O
• Title of publication: Phthalazin-1(2<i>H</i>)-one‒picric acid (1/1)
• Authors of publication: Yathirajan, H.S.; Narayana, B.; Swamy, M.T.; Sarojini, B.K.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o119 - o119
• a: 6.9277 ± 0.0004 Å
• b: 9.2087 ± 0.0008 Å
• c: 23.69 ± 0.0015 Å
• α: 90°
• β: 95.246 ± 0.005°
• γ: 90°
• Cell volume: 1504.98 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0415
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes