Information card for entry 7110139

Structure parameters

• Formula: C70 H100 N2 Na6 O10
• Calculated formula: C70 H100 N2 Na6 O10
• SMILES: [Na]1234[O]567[Na]8([O]93[Na]3([O]%10%114[Na]4([O]2([Na]6([O]24[Na]45%10[N](Cc5c%11c(cc(c5)C)C)(Cc5c2c(cc(c5)C)C)Cc2c([O]834)c(cc(c2)C)C)[O](CC)CC)c2c(C[N]1(Cc1c7c(cc(c1)C)C)Cc1c9c(cc(c1)C)C)cc(cc2C)C)[O](CC)CC)[O](CC)CC)[O](CC)CC
• Title of publication: Unprecedented participation of a four-coordinate hydrogen atom in the cubane core of lithium and sodium phenolates
• Authors of publication: David M. Cousins; Matthew G. Davidson; Daniel Garcia-Vivo
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11809
• a: 20.007 ± 0.0002 Å
• b: 21.336 ± 0.0003 Å
• c: 32.661 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13942 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No