Information card for entry 7034921

Structure parameters

• Formula: C20 H60 B40 Cu2 O10
• Calculated formula: C20 H60 B40 Cu2 O10
• SMILES: [O]1(CCCC1)[Cu]1234[O]=C([C]5678[BH]9%10%11[BH]%12%13%14[BH]%15%16%17[BH]%185([BH]5%19%16[BH]%16%13%15[BH]%13%10%12[BH]%1069[BH]7%185[BH]%19%16%13%10)[CH]8%11%14%17)O[Cu]4([O]=C([C]4567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%174([BH]4%18%15[BH]%15%12%14[BH]%129%11[BH]958[BH]6%174[BH]%18%15%129)[CH]7%10%13%16)O1)([O]=C([C]1456[CH]789[BH]%10%111[BH]1%127[BH]7%138[BH]849[BH]49%13[BH]%13%127[BH]7%101[BH]16%11[BH]584[BH]9%1371)O3)(OC([C]1345[CH]678[BH]9%101[BH]1%116[BH]6%127[BH]738[BH]38%12[BH]%12%116[BH]691[BH]15%10[BH]473[BH]8%1261)=[O]2)[O]1CCCC1
• Title of publication: Intramolecular hydrogen bonding stabilizes the nuclearity of complexes. A comparative study based on the H-carborane and Me-carborane framework.
• Authors of publication: Fontanet, Mònica; Rodríguez, Montserrat; Fontrodona, Xavier; Romero, Isabel; Viñas, Clara; Teixidor, Francesc
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 22
• Pages of publication: 10399 - 10409
• a: 10.3183 ± 0.0012 Å
• b: 13.4725 ± 0.0016 Å
• c: 22.1272 ± 0.0019 Å
• α: 90°
• β: 117.257 ± 0.004°
• γ: 90°
• Cell volume: 2734.4 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• 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: 0.0728
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No