Information card for entry 1556645

Structure parameters

• Formula: C40 H55 B2 Br N2 P2
• Calculated formula: C40 H55 B2 Br N2 P2
• SMILES: [Br-].[B@]12([P](c3ccccc3)([B@H]2[P](C2CCCCC2)(Cc2ccccc12)C1CCCCC1)c1ccccc1)c1n(C(C)C)cc[n+]1C(C)C.[Br-].[B@@]12([P](c3ccccc3)([B@@H]2[P](C2CCCCC2)(Cc2ccccc12)C1CCCCC1)c1ccccc1)c1n(C(C)C)cc[n+]1C(C)C
• Title of publication: Hydrophosphination of boron‒boron multiple bonds
• Authors of publication: Stennett, Tom E.; Jayaraman, Arumugam; Brückner, Tobias; Schneider, Lea; Braunschweig, Holger
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1335 - 1341
• a: 28.3736 ± 0.0016 Å
• b: 57.198 ± 0.003 Å
• c: 10.0055 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16238.1 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No