Information card for entry 7218665

Structure parameters

• Chemical name: Hexamethylenetetramine 1,3,5-Trifluoro-2,4,6-tri-iodobenzene
• Formula: C12 H12 F3 I3 N4
• Calculated formula: C12 H12 F3 I3 N4
• 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: 5.8849 ± 0.0013 Å
• b: 24.903 ± 0.003 Å
• c: 6.2247 ± 0.0008 Å
• α: 90°
• β: 98.864 ± 0.011°
• γ: 90°
• Cell volume: 901.3 ± 0.3 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 5
• Space group number: 6
• Hermann-Mauguin space group symbol: P 1 m 1
• Hall space group symbol: P -2y
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No