Information card for entry 7000203

Structure parameters

• Common name: Na2((Me2pz)2C(C6H2(tBu)2O)2(THF)2
• Chemical name: Na2{(Me2pz)2C(C6H2(tBu)2O}2(THF)2
• Formula: C58 H86 N8 Na2 O4
• Calculated formula: C58 H86 N8 Na2 O4
• SMILES: [Na]12([O](c3c(C(n4[n]1c(cc4C)C)n1nc(cc1C)C)cc(cc3C(C)(C)C)C(C)(C)C)[Na]1([O]2c2c(C(n3[n]1c(cc3C)C)n1nc(cc1C)C)cc(cc2C(C)(C)C)C(C)(C)C)[O]1CCCC1)[O]1CCCC1
• 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: 10.9739 ± 0.0002 Å
• b: 11.2192 ± 0.0003 Å
• c: 11.9206 ± 0.0003 Å
• α: 77.4985 ± 0.0011°
• β: 79.4223 ± 0.0011°
• γ: 88.4467 ± 0.0012°
• Cell volume: 1408.38 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0731
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No