Information card for entry 1552728

Structure parameters

• Formula: C6 H7 I2 N O
• Calculated formula: C6 H7 I2 N O
• SMILES: c1cccc(C)[n+]1OI.[I-]
• Title of publication: Complexes of Diiodine with Heteroaromatic <i>N</i>-Oxides: Effects of Halogen-Bond Acceptors in Halogen Bonding.
• Authors of publication: Borley, William; Watson, Brandon; Nizhnik, Yakov P.; Zeller, Matthias; Rosokha, Sergiy V.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2019
• Journal volume: 123
• Journal issue: 32
• Pages of publication: 7113 - 7123
• a: 8.2601 ± 0.0008 Å
• b: 8.6523 ± 0.0007 Å
• c: 13.4871 ± 0.0014 Å
• α: 90°
• β: 95.264 ± 0.004°
• γ: 90°
• Cell volume: 959.84 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No