Information card for entry 7110141

Structure parameters

• Common name: Compound 6
• Formula: C47 H66 Cl5 N Na3 O7.5
• Calculated formula: C47 H66 Cl5 N Na3 O7.5
• SMILES: C1[NH]2Cc3c([O]4[Na]56([O](c7c(C2)cc(cc7C)C)[Na]2([O](c7c1cc(cc7C)C)[Na]4([O]52c1c(c(c(c(c1[Cl]6)Cl)Cl)Cl)Cl)[O](CC)CC)[O](CC)CC)[O](CC)CC)c(cc(c3)C)C.C(C)OCC
• 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: 12.851 ± 0.0003 Å
• b: 20.659 ± 0.0005 Å
• c: 21.281 ± 0.0005 Å
• α: 107.177 ± 0.001°
• β: 90.768 ± 0.001°
• γ: 92.202 ± 0.002°
• Cell volume: 5392.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1766
• Residual factor for significantly intense reflections: 0.1079
• Weighted residual factors for significantly intense reflections: 0.2834
• Weighted residual factors for all reflections included in the refinement: 0.3557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.471
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No