Information card for entry 7109664

Structure parameters

• Common name: 4-nitrobenzamide:oxalic acid:1,4-diiodobenzene
• Formula: C11 H9 I N2 O5
• Calculated formula: C11 H9 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: 13.6257 ± 0.0012 Å
• b: 9.9114 ± 0.0009 Å
• c: 9.5779 ± 0.0008 Å
• α: 90°
• β: 106.893 ± 0.007°
• γ: 90°
• Cell volume: 1237.68 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0213
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No