Information card for entry 1552725

Structure parameters

• Formula: C4 H4 I2 N2 O
• Calculated formula: C4 H4 I2 N2 O
• SMILES: c1cnccn1=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: 4.5247 ± 0.0003 Å
• b: 9.3311 ± 0.0007 Å
• c: 10.6259 ± 0.0008 Å
• α: 65.332 ± 0.002°
• β: 81.052 ± 0.003°
• γ: 85.766 ± 0.003°
• Cell volume: 402.71 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0389
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No