Information card for entry 7009181

Structure parameters

• Formula: C38 H54 N6 Zr
• Calculated formula: C38 H54 N6 Zr
• SMILES: [Zr]12(n3cccc3C=[N]1c1c(cccc1C(C)C)C(C)C)(n1cccc1C=[N]2c1c(cccc1C(C)C)C(C)C)(N(C)C)N(C)C
• Title of publication: Synthesis and reactivity of sterically hindered iminopyrrolato complexes of zirconium, iron, cobalt and nickel
• Authors of publication: Dawson, David M.; Walker, Dennis A.; Thornton-Pett, Mark; Bochmann, Manfred
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 4
• Pages of publication: 459
• a: 14.7035 ± 0.0002 Å
• b: 11.3266 ± 0.0001 Å
• c: 22.2836 ± 0.0003 Å
• α: 90°
• β: 97.813 ± 0.0006°
• γ: 90°
• Cell volume: 3676.68 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0386
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No