Information card for entry 4078080

Structure parameters

• Formula: C43 H63 Cl3 N2 O2 Zr
• Calculated formula: C43 H63 Cl3 N2 O2 Zr
• SMILES: [Zr]1(Cl)(Cl)(Cl)(Oc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(Nc2c(C(C)C)cccc2C(C)C)=[N]1c1c(C(C)C)cccc1C(C)C)[O]1CCCC1
• Title of publication: Synthesis and Structural Diversity of Group 4 Metal Complexes with Multidentate Tethered Phenoxy-Amidine and Phenoxy-Amidinate Ligands
• Authors of publication: Kirillov, Evgeny; Roisnel, Thierry; Carpentier, Jean-François
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3228
• a: 16.165 ± 0.0007 Å
• b: 19.8104 ± 0.001 Å
• c: 27.4099 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8777.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 45
• Hermann-Mauguin space group symbol: I 2 c b
• Hall space group symbol: I -2a 2
• Residual factor for all reflections: 0.1399
• Residual factor for significantly intense reflections: 0.1289
• Weighted residual factors for significantly intense reflections: 0.1998
• Weighted residual factors for all reflections included in the refinement: 0.2036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.363
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No