Information card for entry 7111578

Structure parameters

• Formula: C18 H19 I2 N2
• Calculated formula: C15 H12 I2 N2
• SMILES: c12c(N3CN(c4c(cc(cc4)I)C3)C2)ccc(c1)I
• Title of publication: Formation of an heterochiral supramolecular cage by diastereomer self-discrimination: fluorescence enhancement and C60 sensing
• Authors of publication: Arribas, Carlos Solano; Wendt, Ola F.; Sundin, Anders P.; Carling, Carl-Johan; Wang, Ruiyao; Lemieux, Robert P.; Wärnmark, Kenneth
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 24
• Pages of publication: 4381 - 4383
• a: 12.8256 ± 0.0009 Å
• b: 12.8256 ± 0.0009 Å
• c: 10.7457 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1767.6 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No