Information card for entry 2016346

Structure parameters

• Chemical name: [2.2.2](1,2,4)cyclophan-9-ene
• Formula: C18 H16
• Calculated formula: C18 H16
• SMILES: C1Cc2ccc3cc2C=Cc2cc(ccc12)CC3
• Title of publication: The `cyclophene' [2.2.2](1,2,4)cyclophan-9-ene
• Authors of publication: Broschinski, Klaus; Kannan, Arunachalam; Jones, Peter G.; Dix, Ina; Hopf, Henning
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o711 - o713
• a: 7.6402 ± 0.0015 Å
• b: 11.775 ± 0.002 Å
• c: 26.927 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2422.4 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 2
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes