Information card for entry 1552729

Structure parameters

• Formula: C8 H6 I2 N2 O
• Calculated formula: C8 H6 I2 N2 O
• SMILES: c1cnc2ccccc2n1=O.II
• 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: 4.4017 ± 0.0005 Å
• b: 19.811 ± 0.003 Å
• c: 11.9038 ± 0.0011 Å
• α: 90°
• β: 95.818 ± 0.004°
• γ: 90°
• Cell volume: 1032.7 ± 0.2 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: 0.0422
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No