Information card for entry 7109666

Structure parameters

• Formula: C11 H9 Br0.54 I0.44 N2 O5
• Calculated formula: C11 H9 Br0.54 I0.44 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: 13.592 ± 0.001 Å
• b: 9.929 ± 0.0007 Å
• c: 9.4437 ± 0.0007 Å
• α: 90°
• β: 107.381 ± 0.008°
• γ: 90°
• Cell volume: 1216.28 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0376
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No