Information card for entry 1516274

Structure parameters

• Formula: C60 H86 B2 K2 O4
• Calculated formula: C60 H86 B2 K2 O4
• SMILES: [K]([O]1CCCC1)[O]1CCCC1.[K]([O]1CCCC1)[O]1CCCC1.C12=[B](c3c(cc(cc3C(C)C)C(C)C)C(C)C)c3c(cccc3)C1=[B](c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c2cccc1
• 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: 10.3128 ± 0.0002 Å
• b: 14.6667 ± 0.0002 Å
• c: 19.3119 ± 0.0004 Å
• α: 90°
• β: 102.005 ± 0.001°
• γ: 90°
• Cell volume: 2857.13 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0791
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No