Information card for entry 7116505

Structure parameters

• Formula: C21 H15 Cl
• Calculated formula: C21 H15 Cl
• SMILES: Clc1cc2c(cc3ccc(cc3c2cc1)C)c1ccccc1
• 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: 11.2081 ± 0.0002 Å
• b: 12.3535 ± 0.0003 Å
• c: 11.9376 ± 0.0003 Å
• α: 90°
• β: 113.383 ± 0.003°
• γ: 90°
• Cell volume: 1517.12 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• 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: 0.0866
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No