Information card for entry 4323189

Structure parameters

• Formula: C66 H94 Cl3 N O4 Zr2
• Calculated formula: C66 H78 Cl3 N O4 Zr2
• SMILES: [Zr]1234567([Cl][Zr]89%10%11%12(Cl)([O]1[C@H]([C@@H](O2)Cc1cc(C)cc(C)c1)Cc1cc(C)cc(C)c1)([O]3[C@H]([C@@H](O8)Cc1cc(C)cc(C)c1)Cc1cc(C)cc(C)c1)[c]1([c]%12([c]%11([c]%10([c]91C)C)C)C)C)(Cl)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.[NH+](CC)(CC)CC
• Title of publication: Mono(pentamethylcyclopentadienyl)titanium and -zirconium Complexes Supported by Chiral Diolate Ligands. X-ray Crystal Structures of [(η-C5Me5)TiCl(μ-η1,η1-2-CF3-dpbd)]2 and [HNEt3][(η-C5Me5)2Zr2Cl2(μ-Cl)(μ-η1,η2-3,5-Me2-dpbd)2]
• Authors of publication: David L. Clark; Damon R. Click; Steven K. Grumbine; Brian L. Scott; John G. Watkin
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 6237 - 6243
• a: 13.615 ± 0.002 Å
• b: 13.623 ± 0.002 Å
• c: 36.042 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6685 ± 1.7 ų
• Cell temperature: 183 K
• Ambient diffraction temperature: 183 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1313
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections: 0.1997
• Weighted residual factors for significantly intense reflections: 0.1542
• Goodness-of-fit parameter for all reflections: 0.949
• Goodness-of-fit parameter for significantly intense reflections: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No