Information card for entry 7110140

Structure parameters

• Common name: Compound X
• Formula: C45 H55 Cl5 Li3 N O7
• Calculated formula: C45 H55 Cl5 Li3 N O7
• 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: 9.801 ± 0.0002 Å
• b: 13.922 ± 0.0003 Å
• c: 18.431 ± 0.0003 Å
• α: 89.201 ± 0.002°
• β: 87.934 ± 0.002°
• γ: 70.553 ± 0.001°
• Cell volume: 2369.88 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0719
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No