Information card for entry 4077172

Structure parameters

• Formula: C28 H34 N2 Zr
• Calculated formula: C28 H34 N2 Zr
• SMILES: [Zr]123456789([N](=C%10C(=[N]1C(C)(C)C)[C@H]1[C@H]%10c%10c1cccc%10)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: 8.877 ± 0.0013 Å
• b: 27.103 ± 0.004 Å
• c: 30.421 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7319.1 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1456
• Residual factor for significantly intense reflections: 0.1007
• Weighted residual factors for significantly intense reflections: 0.2563
• Weighted residual factors for all reflections included in the refinement: 0.3004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No