Information card for entry 7116871

Structure parameters

• Formula: C42 H42 Cl2
• Calculated formula: C42 H42 Cl2
• Title of publication: An orthogonal C-H borylation - cross-coupling strategy for the preparation of tetrasubstituted 'A2B2'-chrysene derivatives with tuneable photophysical properties
• Authors of publication: K. W. J. Heard; J. J. Morrison; L. Weston; C. H. Lo; L. Pirvu; J. Raftery; M. S. Little; J. J. W. McDouall; S. G. Yeates; P. Quayle
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6115
• a: 15.5669 ± 0.0011 Å
• b: 11.5716 ± 0.0008 Å
• c: 18.0171 ± 0.0014 Å
• α: 90°
• β: 96.615 ± 0.004°
• γ: 90°
• Cell volume: 3223.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0732
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No