Information card for entry 7212975

Structure parameters

• Chemical name: 14,17-Dimethyl-[2](1,3)azuleno[2]paracyclophane
• Formula: C22 H22
• Calculated formula: C22 H22
• SMILES: C1Cc2c3cccccc3c(c2)CCc2c(cc1c(c2)C)C
• Title of publication: Experimental and theoretical studies of a chiral azulenophane: synthesis, structure and circular dichroism spectra of 14,17-dimethyl[2](1,3)azuleno[2]paracyclophane
• Authors of publication: Grimme, Stefan; Mennicke, Wolfram; Vögtle, Fritz; Nieger, Martin
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 3
• Pages of publication: 521
• a: 7.987 ± 0.0002 Å
• b: 12.6805 ± 0.0004 Å
• c: 8.1337 ± 0.0003 Å
• α: 90°
• β: 105.788 ± 0.002°
• γ: 90°
• Cell volume: 792.7 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 2
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No