Information card for entry 4510997

Structure parameters

• Common name: 3,5-Dihydroxybenzoic acid chloroacetonitrile solvate
• Formula: C16 H18 Cl N O10
• Calculated formula: C16 H18 Cl N O10
• SMILES: Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.ClCC#N.O.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: 8.622 ± 0.005 Å
• b: 9.505 ± 0.006 Å
• c: 12.094 ± 0.007 Å
• α: 76.803 ± 0.009°
• β: 82.735 ± 0.009°
• γ: 77.461 ± 0.009°
• Cell volume: 938.9 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1962
• Weighted residual factors for all reflections included in the refinement: 0.2052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No