Information card for entry 7007275

Structure parameters

• Formula: C48 H54 Na2 O4
• Calculated formula: C48 H54 Na2 O4
• SMILES: [Na]1([O](c2c(cccc2Cc2ccccc2)Cc2ccccc2)[Na]([O]1c1c(cccc1Cc1ccccc1)Cc1ccccc1)[O](CC)CC)[O](CC)CC
• 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: 8.9157 ± 0.0005 Å
• b: 25.073 ± 0.002 Å
• c: 10.1182 ± 0.0009 Å
• α: 90°
• β: 111.526 ± 0.004°
• γ: 90°
• Cell volume: 2104.1 ± 0.3 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: 0.312
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.2245
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No