Information card for entry 4510990

Structure parameters

• Common name: 3,5-Dihydroxybenzoic acid dipropyl oxalate
• Formula: C50 H50 O35
• Calculated formula: C50 H50 O35
• SMILES: O(C(=O)C(=O)OCCC)CCC.Oc1cc(cc(O)c1)C(=O)O.O.Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.O.O.O.O.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: 9.365 ± 0.002 Å
• b: 30.01 ± 0.006 Å
• c: 20.085 ± 0.004 Å
• α: 90°
• β: 100.22 ± 0.03°
• γ: 90°
• Cell volume: 5555 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.2047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No