Information card for entry 7200750

Structure parameters

• Formula: C18 H18 I2 N6 O8
• Calculated formula: C18 H18 I2 N6 O8
• SMILES: Ic1cc(cc(c1)N(=O)=O)N(=O)=O.O=N(=O)c1cc(I)cc(c1)N(=O)=O.N12CCN(CC2)CC1
• Title of publication: Hierarchical halogen bonding induces polymorphism
• Authors of publication: Raatikainen, Kari; Rissanen, Kari
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 750
• a: 14.2543 ± 0.0002 Å
• b: 9.1438 ± 0.0002 Å
• c: 18.6546 ± 0.0004 Å
• α: 90°
• β: 106.168 ± 0.001°
• γ: 90°
• Cell volume: 2335.25 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0318
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No