Information card for entry 2106001

Structure parameters

• Common name: paracyclophane
• Chemical name: [2,2]-Paracyclophane
• Formula: C16 H16
• Calculated formula: C16 H16
• SMILES: c12ccc(cc2)CCc2ccc(cc2)CC1
• Title of publication: Charge density investigations on [2,2]-paracyclophane ‒ in data we trust
• Authors of publication: Wolf, Hilke; Jørgensen, Mads R. V.; Chen, Yu-Sheng; Herbst-Irmer, Regine; Stalke, Dietmar
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• a: 7.6648 ± 0.0001 Å
• b: 7.6648 ± 0.0001 Å
• c: 9.1858 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 539.658 ± 0.015 ų
• Cell temperature: 35 K
• Ambient diffraction temperature: 35 ± 2 K
• Number of distinct elements: 2
• Space group number: 118
• Hermann-Mauguin space group symbol: P -4 n 2
• Hall space group symbol: P -4 -2n
• Residual factor for all reflections: 0.016
• Residual factor for significantly intense reflections: 0.016
• Weighted residual factors for all reflections included in the refinement: 0.035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.804
• Diffraction radiation wavelength: 0.3936 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes