Information card for entry 1516275

Structure parameters

• Formula: C44 H56 B2
• Calculated formula: C44 H56 B2
• SMILES: [C@@H]12[C@H](c3c(cccc3)B2c2c(cc(cc2C(C)C)C(C)C)C(C)C)B(c2c1cccc2)c1c(cc(cc1C(C)C)C(C)C)C(C)C.[C@H]12[C@@H](c3c(cccc3)B2c2c(cc(cc2C(C)C)C(C)C)C(C)C)B(c2c1cccc2)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: Bronsted acid-catalyzed skeletal rearrangements in polycyclic conjugated boracycles: a thermal route to a ladder diborole
• Authors of publication: Araneda, Juan F.; Piers, Warren E.; Sgro, Michael J.; Parvez, Masood
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 3189
• a: 11.337 ± 0.0007 Å
• b: 11.9746 ± 0.0007 Å
• c: 13.9071 ± 0.0006 Å
• α: 83.312 ± 0.003°
• β: 85.92 ± 0.003°
• γ: 88.345 ± 0.002°
• Cell volume: 1869.97 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2218
• Residual factor for significantly intense reflections: 0.1478
• Weighted residual factors for significantly intense reflections: 0.2176
• Weighted residual factors for all reflections included in the refinement: 0.2406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.495
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No