Information card for entry 7230724

Structure parameters

• Formula: C19.4 H12.8 Cl0.8 I2 N2
• Calculated formula: C19.4 H12 Cl0.8 I2 N2
• Title of publication: From diiodo Tröger's bases towards halogen-bonded porous organic crystalline materials
• Authors of publication: González, Lucía; Graus, Sara; Tejedor, Rosa María; López, Pilar; Elguero, José; Serrano, José Luis; Uriel, Santiago
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 23
• Pages of publication: 3167
• a: 11.6765 ± 0.0002 Å
• b: 22.8696 ± 0.0004 Å
• c: 8.3636 ± 0.0001 Å
• α: 90°
• β: 110.549 ± 0.002°
• γ: 90°
• Cell volume: 2091.28 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No