Information card for entry 4085951

Structure parameters

• Formula: C122 H172 B4 K4 O10
• Calculated formula: C122 H172 B4 K4 O10
• SMILES: [K]([O]1CCCC1)[O]1CCCC1.[K]1([O](=C2C3c4c(B(C=3c3ccccc3B2c2c(cc(cc2C(C)C)C(C)C)C(C)C)c2c(cc(cc2C(C)C)C(C)C)C(C)C)cccc4)[K]([O]2CCCC2)[O]1=C1C2c3c(B(C=2c2ccccc2B1c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)cccc3)[O]1CCCC1.[K]([O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Ring Expansion Reactions of Electron-Rich Boron-Containing Heterocycles
• Authors of publication: Araneda, Juan F.; Piers, Warren E.; Sgro, Michael J.; Parvez, Masood
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 13
• Pages of publication: 3408
• a: 14.339 ± 0.0007 Å
• b: 15.3414 ± 0.0007 Å
• c: 16.5198 ± 0.0009 Å
• α: 88.39 ± 0.003°
• β: 78.224 ± 0.003°
• γ: 64.155 ± 0.003°
• Cell volume: 3194.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No