Information card for entry 4078075

Structure parameters

• Formula: C49 H76 N4 O2 Zr
• Calculated formula: C49 H76 N4 O2 Zr
• SMILES: [Zr]123(Oc4c(C(C)(C)C)cc(C(C)(C)C)cc4C(NC(C)C)=[N]1C(C)C)(Oc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(=[N]3C(C)C)N2C(C)C)Cc1ccccc1
• 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: 13.4011 ± 0.0004 Å
• b: 17.9193 ± 0.0006 Å
• c: 20.5171 ± 0.0007 Å
• α: 90°
• β: 98.656 ± 0.001°
• γ: 90°
• Cell volume: 4870.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No