Information card for entry 7234931

Structure parameters

• Formula: C9 H7 I5 O3
• Calculated formula: C9 H7 I5 O3
• Title of publication: Halogen bonding in the structures of pentaiodobenzoic acid and its salts
• Authors of publication: Adonin, Sergey A.; Bondarenko, Mikhail A.; Novikov, Alexander S.; Abramov, Pavel A.; Sokolov, Maxim N.; Fedin, Vladimir P.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 43
• Pages of publication: 6666
• a: 21.5195 ± 0.0007 Å
• b: 8.8433 ± 0.0003 Å
• c: 16.5517 ± 0.0005 Å
• α: 90°
• β: 90.697 ± 0.003°
• γ: 90°
• Cell volume: 3149.61 ± 0.18 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0386
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No