Information card for entry 4070477

Structure parameters

• Formula: C13 H14 Zr
• Calculated formula: C13 H14 Zr
• SMILES: [CH]12=[CH]3[CH]4=[CH]5[CH]6=[CH]7C1[Zr]189%10234567[cH]2[c]%10([cH]9[cH]8[cH]12)C
• Title of publication: A New Versatile Approach to Substituted Cyclopentadienyl−Cycloheptatrienyl Complexes of Zirconium (Trozircenes)
• Authors of publication: Glöckner, Andreas; Tamm, Matthias; Arif, Atta M.; Ernst, Richard D.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 24
• Pages of publication: 7041
• a: 11.5011 ± 0.0004 Å
• b: 8.2266 ± 0.0003 Å
• c: 12.4493 ± 0.0005 Å
• α: 90°
• β: 113.647 ± 0.002°
• γ: 90°
• Cell volume: 1078.99 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No