Information card for entry 7116504

Structure parameters

• Formula: C22 H18
• Calculated formula: C22 H18
• SMILES: c1(ccc2c(c1)c1c(c(c2)c2ccccc2)cc(cc1)C)C
• Title of publication: Preparation of phenanthrenes from ortho-amino-biphenyls and alkynes via base-promoted homolytic aromatic substitution
• Authors of publication: Marcel Hartmann; Constantin Gabriel Daniliuc; Armido Studer
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 3121
• a: 11.2196 ± 0.0004 Å
• b: 12.1534 ± 0.0004 Å
• c: 11.867 ± 0.0004 Å
• α: 90°
• β: 112.497 ± 0.001°
• γ: 90°
• Cell volume: 1495 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No