Information card for entry 7000205

Structure parameters

• Common name: Mg((Me2pz)2C(C6H2(tBu)2O)2 . OEt2
• Chemical name: Mg{(Me2pz)2C(C6H2(tBu)2O}2 . OEt2
• Formula: C54 H80 Mg N8 O3
• Calculated formula: C54 H80 Mg N8 O3
• SMILES: [Mg]1234(Oc5c(C(n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)cc(cc5C(C)(C)C)C(C)(C)C)Oc1c(C(n2[n]3c(cc2C)C)n2[n]4c(cc2C)C)cc(cc1C(C)(C)C)C(C)(C)C.O(CC)CC
• Title of publication: Sodium, magnesium and zinc complexes of mono(phenolate) heteroscorpionate ligands
• Authors of publication: Schofield, A. Daniel; Barros, Mariana Luna; Cushion, Michael G.; Schwarz, Andrew D.; Mountford, Philip
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 1
• Pages of publication: 85 - 96
• a: 15.7496 ± 0.0004 Å
• b: 17.662 ± 0.0005 Å
• c: 20.2696 ± 0.0005 Å
• α: 90°
• β: 92.8818 ± 0.0017°
• γ: 90°
• Cell volume: 5631.3 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.1472
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections: 0.1249
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No