Information card for entry 7218667

Structure parameters

• Chemical name: 1,3,5-Trifluoro-2,4,6-tri-iodobenzene 4,4'-bipyridine
• Formula: C16 H8 F3 I3 N2
• Calculated formula: C16 H8 F3 I3 N2
• SMILES: Ic1c(F)c(I)c(F)c(I)c1F.n1ccc(c2ccncc2)cc1
• 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: 4.114 ± 0.0008 Å
• b: 9.071 ± 0.0009 Å
• c: 24.104 ± 0.005 Å
• α: 90°
• β: 91.621 ± 0.019°
• γ: 90°
• Cell volume: 899.2 ± 0.3 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No