Information card for entry 4069690

Structure parameters

• Formula: C18 H24 Cl2 N2 Zr
• Calculated formula: C18 H24 Cl2 N2 Zr
• SMILES: [Zr]12345678(Cl)(Cl)([c]9([cH]4[cH]3[cH]2[cH]19)C(=C)N(C)C)[c]1([cH]5[cH]6[cH]7[cH]81)C(=C)N(C)C
• 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: 9.6081 ± 0.0004 Å
• b: 9.6579 ± 0.0005 Å
• c: 11.8586 ± 0.0007 Å
• α: 84.225 ± 0.003°
• β: 82.718 ± 0.003°
• γ: 66.429 ± 0.002°
• Cell volume: 998.95 ± 0.09 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: 0.0879
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No