Information card for entry 7022841

Structure parameters

• Formula: C114 H122 K2 O6
• Calculated formula: C114 H122 K2 O6
• SMILES: [K]12Oc3c(cc(cc3C[O]1Cc1cc(cc(c1[OH]2)C(C)(C)c1ccccc1)C(C)(C)c1ccccc1)C(C)(C)c1ccccc1)C(C)(C)c1ccccc1.Cc1ccccc1
• Title of publication: Potassium, zinc, and magnesium complexes of a bulky OOO-tridentate bis(phenolate) ligand: synthesis, structures, and studies of cyclic ester polymerisation.
• Authors of publication: Huang, Yong; Wang, Wei; Lin, Chu-Chieh; Blake, Matthew P.; Clark, Lawrence; Schwarz, Andrew D.; Mountford, Philip
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 25
• Pages of publication: 9313 - 9324
• a: 14.889 ± 0.003 Å
• b: 11.6 ± 0.002 Å
• c: 27.63 ± 0.006 Å
• α: 90°
• β: 100.77 ± 0.03°
• γ: 90°
• Cell volume: 4688 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0875
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No