Information card for entry 7034922

Structure parameters

• Formula: C32 H64 B40 Cu2 N4 O8
• Calculated formula: C32 H64 B40 Cu2 N4 O8
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%159[BH]968[BH]615[BH]152[BH]%11%14([CH]4%131[C]37%10%12C1=[O][Cu]([n]2ccccc2)([n]2ccccc2)(OC(=O)[C]2347[CH]8%10%11[BH]%12%132[BH]2%14%10[BH]%10%16%11[BH]%1138[BH]387[BH]74%12[BH]4%132[BH]237[BH]%10%118[BH]%14%1642)OC([C]2347[BH]8%10%11[BH]%12%132[BH]2%143[BH]3%164[BH]4%17%14[BH]%14%132[BH]28%12[BH]8%12%10[BH]34([CH]7%11%168)[BH]%17%142%12)=[O][Cu](O1)([n]1ccccc1)([n]1ccccc1)OC(=O)[C]1234[CH]78%10[BH]%11%121[BH]1%132[BH]2%143[BH]347[BH]47%14[BH]%14%132[BH]2%121[BH]18%11[BH]%1034[BH]7%1421)[BH]%15965
• 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: 11.764 ± 0.003 Å
• b: 13.327 ± 0.003 Å
• c: 13.366 ± 0.003 Å
• α: 99.539 ± 0.003°
• β: 115.311 ± 0.003°
• γ: 112.975 ± 0.003°
• Cell volume: 1598.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1445
• Residual factor for significantly intense reflections: 0.1297
• Weighted residual factors for significantly intense reflections: 0.4524
• Weighted residual factors for all reflections included in the refinement: 0.4613
• Goodness-of-fit parameter for all reflections included in the refinement: 2.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No