Information card for entry 7100460

Structure parameters

• Formula: C46 H60 B4 Cl4 O8
• Calculated formula: C46 H60 B4 Cl4 O8
• SMILES: B1(c2cc3cc(B4OC(C(O4)(C)C)(C)C)cc4c5cc(B6OC(C(O6)(C)C)(C)C)cc6cc(B7OC(C(O7)(C)C)(C)C)cc(c(c2)c34)c56)OC(C)(C(O1)(C)C)C.ClCCl.C(Cl)Cl
• Title of publication: Selective Ir-Catalysed Borylation of Polycyclic Aromatic Hydrocarbons: Structures of Naphthalene-2,6-bis(boronate), Pyrene-2,7-bis(boronate) and Perylene-2,5,8,11-tetra(boronate) esters
• Authors of publication: Todd Marder; Andrei S. Batsanov; David N. Coventry; Andres Eduardo Goeta; Judith A.K. Howard; Robin N Perutz
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 6.6669 ± 0.0005 Å
• b: 12.519 ± 0.001 Å
• c: 14.791 ± 0.001 Å
• α: 103.68 ± 0.01°
• β: 99.11 ± 0.01°
• γ: 96.5 ± 0.01°
• Cell volume: 1169.7 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No