Information card for entry 7034529

Structure parameters

• Formula: C26 H26 B2 N2 O4.5
• Calculated formula: C26 H26 B2 N2 O4.5
• SMILES: [B]12([B]([n]3ccc(cc3)C)(Oc3c(O1)cccc3)Oc1c(O2)cccc1)[n]1ccc(cc1)C.O1CCCC1
• Title of publication: 1,1/1,2 Isomerisation in Lewis base adducts of B2cat2.
• Authors of publication: Cade, I. A.; Chau, W. Y.; Vitorica-Yrezabal, I; Ingleson, M. J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 16
• Pages of publication: 7506 - 7511
• a: 14.8432 ± 0.0014 Å
• b: 17.7593 ± 0.0016 Å
• c: 18.992 ± 0.003 Å
• α: 90°
• β: 109.02 ± 0.014°
• γ: 90°
• Cell volume: 4733.1 ± 1 ų
• Cell temperature: 150.01 ± 0.12 K
• Ambient diffraction temperature: 150.01 ± 0.12 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1733
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections: 0.2075
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9875
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No