Information card for entry 7234934

Structure parameters

• Formula: C19 H29 I5 N2 O3
• Calculated formula: C19 H29 I5 N2 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: 8.2333 ± 0.0004 Å
• b: 15.4642 ± 0.0009 Å
• c: 20.9533 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2667.8 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No