Information card for entry 4077171

Structure parameters

• Formula: C23 H25 N Zr
• Calculated formula: C23 H25 N Zr
• SMILES: [Zr]123456789(N=C([C@H]%10[C@@H]1c1ccccc%101)C(C)(C)C)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91.[Zr]123456789(N=C([C@@H]%10[C@H]1c1ccccc%101)C(C)(C)C)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Cp2Zr(η2-benzocyclobutadiene)(PMe3), a Rare η2-Cyclobutadiene Complex
• Authors of publication: Ramakrishna, T. V. V.; Lushnikova, Svetlana; Sharp, Paul R.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 26
• Pages of publication: 5685
• a: 13.396 ± 0.002 Å
• b: 16.028 ± 0.003 Å
• c: 9.62 ± 0.0016 Å
• α: 90°
• β: 108.487 ± 0.003°
• γ: 90°
• Cell volume: 1958.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No