Information card for entry 7034525

Structure parameters

• Formula: C28 H36 B2 Cl4 N4 O4
• Calculated formula: C28 H36 B2 Cl4 N4 O4
• SMILES: [B]12([N]3CCCN4C=3CCC4)Oc3c(cccc3)O[B]2([N]2=C3N(CCC2)CCC3)Oc2c(cccc2)O1.C(Cl)Cl.C(Cl)Cl
• 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: 20.784 ± 0.002 Å
• b: 8.1816 ± 0.0008 Å
• c: 18.346 ± 0.002 Å
• α: 90°
• β: 101.392 ± 0.012°
• γ: 90°
• Cell volume: 3058.2 ± 0.6 ų
• Cell temperature: 150.06 ± 0.15 K
• Ambient diffraction temperature: 150.06 ± 0.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1518
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No