Information card for entry 7200749

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.Ic1cc(cc(c1)N(=O)=O)N(=O)=O.N12CCN(CC1)CC2
• 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: 10.3457 ± 0.0003 Å
• b: 10.3457 ± 0.0003 Å
• c: 21.8653 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2340.32 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No