Information card for entry 7116870

Structure parameters

• Formula: C54 H52
• Calculated formula: C54 H52
• SMILES: c1(cc(c2c3ccc4cc(cc(c4c3ccc2c1)c1ccccc1)c1ccc(cc1)CCCCCC)c1ccccc1)c1ccc(cc1)CCCCCC
• 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: 13.2582 ± 0.0006 Å
• b: 14.2403 ± 0.0008 Å
• c: 42.561 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8035.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No