Information card for entry 2216769

Structure parameters

• Chemical name: trans-1,2-Difluoro-3,4,5,6,7,8-hexaphenyltricyclo[4.2.0.0^2,5^]octa-3,7-diene
• Formula: C44 H30 F2
• Calculated formula: C44 H30 F2
• SMILES: F[C@@]12C(=C([C@]2([C@]2([C@]1(F)C(=C2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.F[C@]12C(=C([C@@]2([C@@]2([C@@]1(F)C(=C2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: <i>trans</i>-1,2-Difluoro-3,4,5,6,7,8-hexaphenyltricyclo[4.2.0.0^2,5^]octa-3,7-diene
• Authors of publication: Deepak Chopra; K.Nagarajan; J.D. Roberts; T. N. Guru Row
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4557 - o4557
• a: 9.331 ± 0.009 Å
• b: 13.136 ± 0.008 Å
• c: 13.614 ± 0.009 Å
• α: 95.63 ± 0.04°
• β: 103.87 ± 0.05°
• γ: 91.64 ± 0.04°
• Cell volume: 1610 ± 2 ų
• Cell temperature: 400 ± 2 K
• Ambient diffraction temperature: 400 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2156
• Weighted residual factors for all reflections included in the refinement: 0.241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes