Information card for entry 4069691

Structure parameters

• Formula: C24 H32 Cl2 N2 Zr
• Calculated formula: C24 H32 Cl2 N2 Zr
• SMILES: [Zr]12345678(Cl)(Cl)([c]9([cH]4[cH]3[cH]2[cH]19)C(=C)N1CCCCC1)[c]1([cH]8[cH]7[cH]6[cH]51)C(=C)N1CCCCC1
• Title of publication: Synthesis of an Amino-Functionalizedansa-Zirconocene by Intramolecular Photochemical Enamine [2+2]Cycloaddition
• Authors of publication: Tumay, Tülay Aslı; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 15
• Pages of publication: 4513
• a: 10.5561 ± 0.0002 Å
• b: 10.9379 ± 0.0002 Å
• c: 12.3165 ± 0.0003 Å
• α: 86.038 ± 0.001°
• β: 68.639 ± 0.001°
• γ: 63.421 ± 0.001°
• Cell volume: 1176.88 ± 0.04 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No