Information card for entry 7027344

Structure parameters

• Formula: C40 H96 N8 O8 Zr2
• Calculated formula: C40 H96 N8 O8 Zr2
• SMILES: [Zr]1234([OH][Zr]([O]1[C@H](C[N]2(C)C)CN(C)C)([O]3[C@@H](C[N]4(C)C)CN(C)C)(OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(OC(CN(C)C)CN(C)C)OC(CN(C)C)CN(C)C
• Title of publication: Zirconium mixed ligand isopropoxide/aminoalkoxide complexes: crystal structures of [Zr2(OPri)6(L)2] and [Zr2(OBut)3(bdmap)4(OH)] {where L = dmap, 1-dimethylaminopropan-2-olate and bdmap, 1,1-bis(dimethylamino)propan-2-olate}
• Authors of publication: Fleeting, Kirsty A.; O’Brien, Paul; Jones, Anthony C.; Otway, David J.; White, Andrew J. P.; Williams, David J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 16
• Pages of publication: 2853
• a: 20.949 ± 0.002 Å
• b: 12.276 ± 0.002 Å
• c: 23.485 ± 0.003 Å
• α: 90°
• β: 111.494 ± 0.007°
• γ: 90°
• Cell volume: 5619.6 ± 1.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections: 0.1083
• Weighted residual factors for significantly intense reflections: 0.095
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for significantly intense reflections: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No