Information card for entry 2212043

Structure parameters

• Common name: Hexaiodobenzene
• Chemical name: Hexaiodobenzene
• Formula: C6 I6
• Calculated formula: C6 I6
• SMILES: c1(I)c(I)c(I)c(I)c(I)c1I
• Title of publication: Hexaiodobenzene: a redetermination at 100K
• Authors of publication: Sandip Ghosh; C. Malla Reddy; Gautam R. Desiraju
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o910 - o911
• a: 8.81 ± 0.0012 Å
• b: 4.2247 ± 0.0006 Å
• c: 16.191 ± 0.002 Å
• α: 90°
• β: 93.235 ± 0.002°
• γ: 90°
• Cell volume: 601.66 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• 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: 0.0222
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes