Information card for entry 7109663

Structure parameters

• Common name: 4-iodobenzamide: 1,4-dinitrobenzene
• Formula: C10 H10 I N O4
• Calculated formula: C10 H10 I N O4
• 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: 9.1722 ± 0.0009 Å
• b: 9.8317 ± 0.001 Å
• c: 11.7873 ± 0.0012 Å
• α: 90°
• β: 90.719 ± 0.006°
• γ: 90°
• Cell volume: 1062.88 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0166
• Residual factor for significantly intense reflections: 0.0162
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No