Information card for entry 4511000

Structure parameters

• Common name: 3,5-Dihydroxybenzoic acid N,N-dimethyformamide solvate
• Formula: C8 H10 N0.33333 O5.33333
• Calculated formula: C8 H10 N0.333333 O5.33333
• SMILES: Oc1cc(cc(O)c1)C(=O)O.O=CN(C)C.O
• Title of publication: Using Water as a Design Element in Crystal Engineering. Host−Guest Compounds of Hydrated 3,5-Dihydroxybenzoic Acid
• Authors of publication: Varughese, Sunil; Desiraju, Gautam R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 4184
• a: 29.955 ± 0.006 Å
• b: 9.256 ± 0.002 Å
• c: 22.87 ± 0.005 Å
• α: 90°
• β: 122.45 ± 0.03°
• γ: 90°
• Cell volume: 5351 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.195
• Weighted residual factors for all reflections included in the refinement: 0.2114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No