Information card for entry 7022541

Structure parameters

• Formula: C44 H74 Ca O6
• Calculated formula: C44 H74 Ca O6
• SMILES: c1(c(cc(cc1)C(C)(C)C)C(C)(C)C)O[Ca]([O]1CCCC1)([O]1CCCC1)(Oc1c(cc(cc1)C(C)(C)C)C(C)(C)C)([O]1CCCC1)[O]1CCCC1
• Title of publication: Synthesis and structures of calcium and strontium 2,4-di-tert-butylphenolates and their reactivity towards the amine co-initiated ring-opening polymerisation of rac-lactide.
• Authors of publication: Clark, Lawrence; Deacon, Glen B.; Forsyth, Craig M.; Junk, Peter C.; Mountford, Philip; Townley, Josh P.; Wang, Jun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 25
• Pages of publication: 9294 - 9312
• a: 9.778 ± 0.002 Å
• b: 9.6717 ± 0.0019 Å
• c: 22.946 ± 0.005 Å
• α: 90°
• β: 94.6 ± 0.03°
• γ: 90°
• Cell volume: 2163 ± 0.8 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 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: 0.0646
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No