Information card for entry 7151216

Structure parameters

• Formula: C23 H20 Cl2 I2 N2 O2
• Calculated formula: C23 H20 Cl2 I2 N2 O2
• SMILES: Ic1c(cccc1)C(=O)N(C)c1c(N(C)C(=O)c2c(I)cccc2)cccc1.ClCCl
• Title of publication: Conformational communication between the Ar-CO and Ar-N axes in 2,2'-disubstituted benzanilides and their derivatives.
• Authors of publication: Clayden, Jonathan; Vallverdú, Lluís; Helliwell, Madeleine
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 2106 - 2118
• a: 7.984 ± 0.005 Å
• b: 24.878 ± 0.005 Å
• c: 12.52 ± 0.005 Å
• α: 90 ± 0.005°
• β: 98.498 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2459.5 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No