Information card for entry 7034528

Structure parameters

• Formula: C30 H26 B2 Cl2 N2 O4
• Calculated formula: C30 H26 B2 Cl2 N2 O4
• SMILES: Clc1c(Cl)cccc1.O1c2c(O[B]3([B]1(Oc1c(O3)cccc1)[n]1ccc(cc1)C)[n]1ccc(C)cc1)cccc2
• 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: 11.248 ± 0.0004 Å
• b: 17.8619 ± 0.0005 Å
• c: 14.4481 ± 0.0005 Å
• α: 90°
• β: 107.602 ± 0.004°
• γ: 90°
• Cell volume: 2766.87 ± 0.17 ų
• Cell temperature: 150.02 ± 0.1 K
• Ambient diffraction temperature: 150.02 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0844
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections: 0.12
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9821
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No