Information card for entry 4508671

Structure parameters

• Formula: C7 H4 I N
• Calculated formula: C7 H4 I N
• SMILES: Ic1cc(C#N)ccc1
• Title of publication: Substitution Effect on Crystal Packings of Iodobenzonitriles and Iodophenols
• Authors of publication: Merz, Klaus
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 1615
• a: 7.683 ± 0.004 Å
• b: 4.16 ± 0.002 Å
• c: 21.603 ± 0.012 Å
• α: 90°
• β: 92.528 ± 0.012°
• γ: 90°
• Cell volume: 689.8 ± 0.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• 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: 0.0575
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No