Information card for entry 7202208

Structure parameters

• Common name: trans-4,4'-azobipyridine. 1,1,2,2,3,3,4,4,5,5,6,6- dodecafluoro-1,8-diiodooctane
• Chemical name: trans-4,4'-azobipyridine. 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,8-diiodooctane
• Formula: C16 H8 F12 I2 N4
• Calculated formula: C16 H8 F12 I2 N4
• SMILES: c1(ccncc1)/N=N/c1ccncc1.C(C(C(F)(C(C(C(F)(F)I)(F)F)(F)F)F)(F)F)(F)(F)I
• Title of publication: Site-selective supramolecular synthesis of halogen-bonded cocrystals incorporating the photoactive azo group
• Authors of publication: Fox, David; Metrangolo, Pierangelo; Pasini, Dario; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 1132
• a: 5.2392 ± 0.0005 Å
• b: 8.8344 ± 0.0009 Å
• c: 11.552 ± 0.0013 Å
• α: 94.526 ± 0.008°
• β: 95.701 ± 0.007°
• γ: 91.302 ± 0.008°
• Cell volume: 530.13 ± 0.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No