Information card for entry 7208265

Structure parameters

• Common name: 5-iodosalicylic_acid
• Chemical name: 5-iodo-2-hydroxobenzoic acid
• Formula: C7 H5 I O3
• Calculated formula: C7 H5 I O3
• SMILES: c1(c(ccc(c1)I)O)C(=O)O
• Title of publication: Surprisingly complex supramolecular behaviour in the crystal structures of a family of mono-substituted salicylic acids
• Authors of publication: Montis, Riccardo; Hursthouse, Michael B.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 5242
• a: 38.4671 ± 0.0015 Å
• b: 4.5765 ± 0.0002 Å
• c: 19.93 ± 0.0007 Å
• α: 90°
• β: 118.789 ± 0.002°
• γ: 90°
• Cell volume: 3074.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No