Information card for entry 1518830

Structure parameters

• Chemical name: 11
• Formula: C55 H50 B3 Cl12 Cu2 Mn3 O6
• Calculated formula: C55 H50 B3 Cl12 Cu2 Mn3 O6
• SMILES: [Cu]12345([Cu]6789([H]1[Mn]1%10%11%1226(C4=O)(C7=O)[cH]2[cH]1[cH]%10[cH]%11[cH]%122)[Mn]1246(C8=O)(C#[O])([cH]7[cH]1[cH]2[cH]4[cH]67)B9C(C)(C)C)[Mn]1246(C#[O])(C3=O)([cH]3[cH]1[cH]2[cH]4[cH]63)B5C(C)(C)C.[B-](c1cc(cc(c1)Cl)Cl)(c1cc(cc(c1)Cl)Cl)(c1cc(cc(c1)Cl)Cl)c1cc(cc(c1)Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Side-on coordination of boryl and borylene complexes to cationic coinage metal fragments
• Authors of publication: Braunschweig, Holger; Radacki, Krzysztof; Shang, Rong
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 2989
• a: 11.952 ± 0.004 Å
• b: 14.576 ± 0.005 Å
• c: 20.573 ± 0.006 Å
• α: 70.672 ± 0.014°
• β: 73.21 ± 0.017°
• γ: 68.233 ± 0.018°
• Cell volume: 3084 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No