Information card for entry 1505482

Structure parameters

• Formula: C84 H84 La Na3 O12
• Calculated formula: C84 H84 La Na3 O12
• SMILES: [La]123([O]([Na]4([O]5CCCC5)[O]5CCCC5)c5ccc6ccccc6c5c5c(ccc6c5cccc6)[O]1[Na]1([O]5CCCC5)[O]5CCCC5)([O]4c4ccc5ccccc5c4c4c(ccc5c4cccc5)[O]2[Na]2([O]4CCCC4)[O]4CCCC4)[O]1c1ccc4ccccc4c1c1c(ccc4c1cccc4)[O]32
• Title of publication: Impact of Na- and K-C pi-interactions on the structure and binding of M3(sol)n(BINOLate)3Ln catalysts.
• Authors of publication: Wooten, Alfred J.; Carroll, Patrick J.; Walsh, Patrick J.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 17
• Pages of publication: 3359 - 3362
• a: 15.2265 ± 0.001 Å
• b: 15.2265 ± 0.001 Å
• c: 18.1119 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3636.6 ± 0.4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No