Information card for entry 2016070

Structure parameters

• Chemical name: 2-cyano-4-iodoacetanilide
• Formula: C9 H7 I N2 O
• Calculated formula: C9 H7 I N2 O
• SMILES: c1(NC(=O)C)c(C#N)cc(I)cc1
• Title of publication: 2-Cyano-4-iodoacetanilide: a hydrogen-bonded chain of <i>R</i>~2~^2^(12) and <i>R</i>~2~^2^(14) rings
• Authors of publication: Garden, Simon J.; Custódio, Cíntia de A.; Wardell, James L.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o408 - o410
• a: 4.6657 ± 0.0002 Å
• b: 9.4172 ± 0.0004 Å
• c: 11.6841 ± 0.0004 Å
• α: 109.752 ± 0.0017°
• β: 98.598 ± 0.002°
• γ: 90.926 ± 0.002°
• Cell volume: 476.51 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0285
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes