Information card for entry 4500602

Structure parameters

• Formula: C8 H7 I O5
• Calculated formula: C8 H7 I O5
• SMILES: Ic1cc(cc(c1)C(=O)O)C(=O)O.O
• Title of publication: Halogen Bonding in the Assembly of Coordination Polymers Based on 5-Iodo-Isophthalic Acid
• Authors of publication: Zang, Shuang-Quan; Fan, Ya-Juan; Li, Jia-Bin; Hou, Hong-Wei; Mak, Thomas C. W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 3395
• a: 14.341 ± 0.003 Å
• b: 9.6028 ± 0.0019 Å
• c: 7.2024 ± 0.0014 Å
• α: 90°
• β: 97.63 ± 0.03°
• γ: 90°
• Cell volume: 983.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No