Information card for entry 7207728

Structure parameters

• Formula: C5 H7 I2 N O
• Calculated formula: C5 H7 I2 N O
• SMILES: O=CN(C)C.IC#CI
• Title of publication: Diiodoacetylene: compact, strong ditopic halogen bond donor
• Authors of publication: Perkins, Catherine; Libri, Stefano; Adams, Harry; Brammer, Lee
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 3033
• a: 5.575 ± 0.003 Å
• b: 14.42 ± 0.007 Å
• c: 11.901 ± 0.006 Å
• α: 90°
• β: 103.109 ± 0.008°
• γ: 90°
• Cell volume: 931.8 ± 0.8 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0408
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No