Information card for entry 7221000

Structure parameters

• Formula: C46 H69 N3 Zr
• Calculated formula: C46 H69 N3 Zr
• SMILES: [Zr]1234(Nc5c(C(C)C)cccc5C(C)C)(Nc5c(cccc5C(C)C)C(C)C)(Nc5c(C(C)C)cccc5C(C)C)[c]5([c]1([c]3([c]2([c]45C)C)C)C)C
• Title of publication: Mixed Amido-cyclopentadienyl Group 4 Metal Complexes
• Authors of publication: Havlik, Ales; Lamač, Martin; Pinkas, Jiri; Růžička, Aleš; Horacek, Michal
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.552 ± 0.0009 Å
• b: 11.3391 ± 0.001 Å
• c: 19.268 ± 0.0015 Å
• α: 89.837 ± 0.006°
• β: 85.731 ± 0.005°
• γ: 70.379 ± 0.007°
• Cell volume: 2164.9 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No