Information card for entry 1506385

Structure parameters

• Chemical name: 4-iodobenzoic acid
• Formula: C7 H5 I O2
• Calculated formula: C7 H5 I O2
• SMILES: c1(ccc(cc1)C(=O)O)I
• Title of publication: On the solid state structure of 4-iodobenzoic acid.
• Authors of publication: Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2005
• Journal volume: 109
• Journal issue: 11
• Pages of publication: 2586 - 2593
• a: 4.1049 ± 0.0006 Å
• b: 5.9933 ± 0.0009 Å
• c: 30.179 ± 0.005 Å
• α: 90°
• β: 90.878 ± 0.002°
• γ: 90°
• Cell volume: 742.4 ± 0.2 ų
• Cell temperature: 248 ± 2 K
• Ambient diffraction temperature: 248 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No