Information card for entry 7109670

Structure parameters

• Common name: 3,5-dinitrobenzamide: 1,4-diiodobenzene
• Formula: C20 H14 I2 N6 O10
• Calculated formula: C20 H14 I2 N6 O10
• SMILES: O=C(N)c1cc(N(=O)=O)cc(N(=O)=O)c1.O=N(=O)c1cc(N(=O)=O)cc(C(=O)N)c1.Ic1ccc(I)cc1
• 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: 9.5268 ± 0.0013 Å
• b: 9.6155 ± 0.0013 Å
• c: 13.8866 ± 0.0019 Å
• α: 81.082 ± 0.006°
• β: 70.278 ± 0.005°
• γ: 88.85 ± 0.006°
• Cell volume: 1182.3 ± 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: 0.0596
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1502
• 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