Information card for entry 2214055

Structure parameters

• Chemical name: 3,4-Dihydroxybenozic acid acetonitile solvate
• Formula: C9 H9 N O4
• Calculated formula: C9 H9 N O4
• SMILES: OC(=O)c1cc(O)c(O)cc1.N#CC
• Title of publication: 3,4-Dihydroxybenzoic acid acetonitrile solvate at 120 K
• Authors of publication: Mazurek, Jaroslaw; Dova, Eva; Helmond, Rosaline
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3289 - o3289
• a: 6.3792 ± 0.0006 Å
• b: 10.4941 ± 0.0008 Å
• c: 13.7634 ± 0.0012 Å
• α: 90°
• β: 99.479 ± 0.0014°
• γ: 90°
• Cell volume: 908.8 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes