Information card for entry 7028783

Structure parameters

• Formula: C47 H72 Ca N2 O6
• Calculated formula: C47 H72 Ca N2 O6
• SMILES: [Ca]1234(Oc5c(cc(cc5C(C)(C)C)C(C)(C)C)C[N]3(C)C[C@@H]3[O]1CCO3)Oc1c(cc(cc1C[N]4(C)C[C@@H]1[O]2CCO1)C(C)(C)C)C(C)(C)C.c1(ccccc1)C.[Ca]1234(Oc5c(cc(cc5C(C)(C)C)C(C)(C)C)C[N]3(C)C[C@H]3[O]1CCO3)Oc1c(cc(cc1C[N]4(C)C[C@H]1[O]2CCO1)C(C)(C)C)C(C)(C)C.c1(ccccc1)C
• Title of publication: Homoleptic aminophenolates of Zn, Mg and Ca. Synthesis, structure, DFT studies and polymerization activity in ROP of lactides.
• Authors of publication: Wojtaszak, Jakub; Mierzwicki, Krzysztof; Szafert, Sławomir; Gulia, Nurbey; Ejfler, Jolanta
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 6
• Pages of publication: 2424 - 2436
• a: 10.293 ± 0.003 Å
• b: 15.167 ± 0.004 Å
• c: 16.176 ± 0.004 Å
• α: 81.41 ± 0.03°
• β: 74 ± 0.03°
• γ: 71.62 ± 0.03°
• Cell volume: 2298.2 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1862
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No