Information card for entry 7034920

Structure parameters

• Formula: C20 H40 B20 Cu N2 O4
• Calculated formula: C20 H40 B20 Cu N2 O4
• SMILES: [Cu]([n]1c(cccc1C)C)([n]1c(cccc1C)C)(OC(=O)[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%12%10[BH]%1091[BH]168[BH]685[BH]23([CH]47%116)[BH]%12%1018)OC(=O)[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%12%10[BH]%1091[BH]168[BH]685[BH]23([CH]47%116)[BH]%12%1018
• 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: 7.1845 ± 0.0019 Å
• b: 10.92 ± 0.003 Å
• c: 12.489 ± 0.003 Å
• α: 70.332 ± 0.004°
• β: 83.34 ± 0.004°
• γ: 71.536 ± 0.004°
• Cell volume: 875.1 ± 0.4 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: 0.056
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No