Information card for entry 7218666

Structure parameters

• Chemical name: 1,4-Diazabicyclo(2.2.2)octane 1,3,5-Trifluoro-2,4,6-tri-iodobenzene
• Formula: C12 H12 F3 I3 N2
• Calculated formula: C12 H12 F3 I3 N2
• SMILES: Ic1c(F)c(I)c(F)c(I)c1F.N12CCN(CC1)CC2
• Title of publication: Directed synthesis of a halogen-bonded open porphyrin network
• Authors of publication: Syssa-Magalé, Jean-Laurent; Boubekeur, Kamal; Leroy, Jacques; Chamoreau, Lise-Marie; Fave, Claire; Schöllhorn, Bernd
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 45
• Pages of publication: 10380
• a: 6.2751 ± 0.0003 Å
• b: 23.2198 ± 0.0011 Å
• c: 11.8609 ± 0.0006 Å
• α: 90°
• β: 103.297 ± 0.005°
• γ: 90°
• Cell volume: 1681.88 ± 0.15 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 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: 0.0576
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No