Information card for entry 7109665

Structure parameters

• Common name: 4-nitrobenzamide:fumaric acid:1,4-diiodobenzene
• Formula: C12 H10 I N2 O5
• Calculated formula: C12 H10 I N2 O5
• 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: 6.4365 ± 0.0011 Å
• b: 7.4527 ± 0.0013 Å
• c: 14.168 ± 0.003 Å
• α: 98.844 ± 0.007°
• β: 101.27 ± 0.007°
• γ: 92.395 ± 0.007°
• Cell volume: 656.8 ± 0.2 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: 0.0252
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No