Information card for entry 7234935

Structure parameters

• Formula: C19 H28 I5 N O2
• Calculated formula: C19 H28 I5 N O2
• 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: 8.324 ± 0.0004 Å
• b: 16.4369 ± 0.0006 Å
• c: 9.5423 ± 0.0004 Å
• α: 90°
• β: 98.004 ± 0.004°
• γ: 90°
• Cell volume: 1292.87 ± 0.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No