Information card for entry 7034923

Structure parameters

• Formula: C22 H54 B40 Cu2 N2 O8
• Calculated formula: C22 H54 B40 Cu2 N2 O8
• SMILES: [C]1([C]2345[CH]678[BH]9%102[BH]2%113[BH]3%124[BH]456[BH]56%12[BH]%12%113[BH]3%102[BH]279[BH]845[BH]6%1232)=[O][Cu]234([n]5ccccc5)[O]=C([C]5678[BH]9%10%11[BH]%12%135[BH]5%146[BH]6%157[BH]7%16%14[BH]%14%135[BH]5%10%12[BH]%10%129[BH]67([CH]8%11%15%10)[BH]%16%145%12)O[Cu]4([n]4ccccc4)([O]=C([C]4567[BH]89%10[BH]%11%124[BH]4%135[BH]5%146[BH]6%15%13[BH]%13%124[BH]49%11[BH]9%118[BH]56([CH]7%10%149)[BH]%15%134%11)O2)(O1)[O]=C([C]1245[CH]678[BH]9%101[BH]1%112[BH]2%124[BH]456[BH]56%12[BH]%12%112[BH]2%101[BH]179[BH]845[BH]6%1221)O3
• 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: 10.4393 ± 0.0018 Å
• b: 13.51 ± 0.002 Å
• c: 22.149 ± 0.003 Å
• α: 90°
• β: 117.38 ± 0.006°
• γ: 90°
• Cell volume: 2773.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1492
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2735
• Weighted residual factors for all reflections included in the refinement: 0.3179
• 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