Information card for entry 7714664

Structure parameters

• Formula: C59 H78 B2 Mo N2 O4
• Calculated formula: C59 H78 B2 Mo N2 O4
• SMILES: [B]12([c]34cccc[c]53[B]3([c]67cccc[c]16[Mo]24537(C#[O])(C#[O])C#[O])C1=[N+](C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)C1=[N+](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: 19.1301 ± 0.0008 Å
• b: 10.9095 ± 0.0004 Å
• c: 24.8499 ± 0.0011 Å
• α: 90°
• β: 93.027 ± 0.002°
• γ: 90°
• Cell volume: 5178.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No