Information card for entry 7714666

Structure parameters

• Formula: C59 H78 B2 Cr N2 O4
• Calculated formula: C59 H78 B2 Cr N2 O4
• SMILES: [B]12([c]34cccc[c]53[B]3([c]67cccc[c]16[Cr]24537(C#[O])(C#[O])C#[O])=C1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C.O1CCCC1
• Title of publication: CAAC-stabilised 9,10-diboraanthracene: an electronically and structurally flexible platform for small-molecule activation and metal complexation.
• Authors of publication: Dietz, Maximilian; Arrowsmith, Merle; Braunschweig, Holger
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 449 - 453
• a: 11.2526 ± 0.0001 Å
• b: 22.8684 ± 0.0002 Å
• c: 19.7806 ± 0.0002 Å
• α: 90°
• β: 93.883 ± 0.001°
• γ: 90°
• Cell volume: 5078.44 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No