Information card for entry 7051143

Structure parameters

• Formula: C23 H22
• Calculated formula: C23 H22
• SMILES: C1c2ccc(cc2)CCc2ccc(cc2)CCc2ccc1cc2
• Title of publication: Synthesis and X-ray structures of new concave π-prismand hydrocarbon [2.2.1]m,p,p- and [2.2.1]p,p,p-cyclophanes
• Authors of publication: Lahtinen, Tanja; Wegelius, Elina; Rissanen, Kari
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 905
• a: 9.669 ± 0.0006 Å
• b: 9.669 ± 0.0006 Å
• c: 18.4244 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1722.49 ± 0.17 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 2
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No