Information card for entry 7020096

Structure parameters

• Formula: C31 H48 Mg O3
• Calculated formula: C31 H48 Mg O3
• SMILES: [Mg](Oc1c(cccc1C(C)(C)C)C(C)(C)C)([O]1CCCC1)([O]1CCCC1)c1c(cc(cc1C)C)C
• Title of publication: Synthetic and catalytic intermediates in a magnesium promoted Tishchenko reaction.
• Authors of publication: Day, Benjamin M.; Knowelden, William; Coles, Martyn P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 36
• Pages of publication: 10930 - 10933
• a: 9.6951 ± 0.0004 Å
• b: 12.6917 ± 0.0005 Å
• c: 13.2396 ± 0.0006 Å
• α: 105.571 ± 0.002°
• β: 93.391 ± 0.002°
• γ: 111.398 ± 0.002°
• Cell volume: 1438.55 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No