Information card for entry 7109662

Structure parameters

• Common name: 4-nitrobenzamide:1,4-diiodobenzene
• Formula: C10 H8 I N2 O3
• Calculated formula: C10 H8 I N2 O3
• Title of publication: Designing ternary cocrystals with hydrogen bonds and halogen bonds
• Authors of publication: Srinu Tothadi; Gautam R. Desiraju
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7791
• a: 6.523 ± 0.002 Å
• b: 8.265 ± 0.003 Å
• c: 10.224 ± 0.004 Å
• α: 76.259 ± 0.007°
• β: 87.845 ± 0.007°
• γ: 87.161 ± 0.007°
• Cell volume: 534.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.2156
• Weighted residual factors for all reflections included in the refinement: 0.2195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No