Information card for entry 4067965

Structure parameters

• Formula: C25 H27 Cl3 N2 O2 Zr
• Calculated formula: C25 H27 Cl3 N2 O2 Zr
• SMILES: [Zr]12345(Cl)(Cl)(Cl)([O]6CCCC6)[n]6cccc7nccc(c67)[c]61[cH]2[cH]3[c]14cccc[c]561.O1CCCC1
• Title of publication: Synthesis and Complexation Behavior of Indenyl and Cyclopentadienyl Ligands Functionalized with a Naphthyridine Unit
• Authors of publication: Sieb, David; Schuhen, Katrin; Morgen, Michael; Herrmann, Heike; Wadepohl, Hubert; Lucas, Nigel T.; Baker, Robert W.; Enders, Markus
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 356
• a: 9.897 ± 0.0006 Å
• b: 10.9397 ± 0.0007 Å
• c: 12.2543 ± 0.0008 Å
• α: 109.847 ± 0.001°
• β: 95.505 ± 0.001°
• γ: 96.594 ± 0.001°
• Cell volume: 1226.72 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No