Information card for entry 7007277

Structure parameters

• Formula: C52 H58 Na2 O8
• Calculated formula: C52 H58 Na2 O8
• SMILES: [Na]12([O](c3c(cccc3Cc3c(OC)cccc3)Cc3c([O]1C)cccc3)[Na]1([O]2c2c(cccc2Cc2c(OC)cccc2)Cc2c([O]1C)cccc2)[O]1CCCC1)[O]1CCCC1
• Title of publication: Synthesis and structural characterisation of lithium and sodium 2,6-dibenzylphenolate complexes.
• Authors of publication: Cole, Marcus L.; Junk, Peter C.; Proctor, Kathryn M.; Scott, Janet L.; Strauss, Christopher R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 27
• Pages of publication: 3338 - 3349
• a: 9.5356 ± 0.0019 Å
• b: 10.974 ± 0.002 Å
• c: 21.326 ± 0.004 Å
• α: 90°
• β: 90.24 ± 0.03°
• γ: 90°
• Cell volume: 2231.6 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1406
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No