Information card for entry 2207011

Structure parameters

• Chemical name: 4-Nitrophenyl 2-iodobenzoate
• Formula: C13 H8 I N O4
• Calculated formula: C13 H8 I N O4
• SMILES: Ic1c(cccc1)C(=O)Oc1ccc(N(=O)=O)cc1
• Title of publication: 4-Nitrophenyl 2-iodobenzoate: sheets built from C—H···O hydrogen bonds and two-centre iodo‒nitro interactions
• Authors of publication: Wardell, James L.; Skakle, Janet M. S.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3334 - o3336
• a: 9.7231 ± 0.0004 Å
• b: 11.789 ± 0.0003 Å
• c: 11.1187 ± 0.0004 Å
• α: 90°
• β: 97.363 ± 0.002°
• γ: 90°
• Cell volume: 1263.98 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes