Information card for entry 7034526

Structure parameters

• Formula: C38 H40 B2 Cl4 N4 O4
• Calculated formula: C38 H40 B2 Cl4 N4 O4
• SMILES: [B]1(Oc2ccccc2O1)([B]1([N]2CCCN3CCCC=23)Oc2ccccc2O1)[N]1CCCN2CCCC=12.c1(ccccc1Cl)Cl.c1(ccccc1Cl)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: 8.5427 ± 0.0003 Å
• b: 10.6291 ± 0.0004 Å
• c: 10.8732 ± 0.0004 Å
• α: 76.955 ± 0.003°
• β: 85.336 ± 0.003°
• γ: 72.748 ± 0.003°
• Cell volume: 918.44 ± 0.06 ų
• Cell temperature: 150.04 ± 0.18 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections: 0.1103
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9469
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No