Information card for entry 7220991

Structure parameters

• Formula: C29.5 H40 Cl2 N2 Zr
• Calculated formula: C26 H36 Cl2 N2 Zr
• SMILES: [Zr]12345(Cl)(Cl)([N](Cc6c(N1)cccc6)(C)C)[c]1([c]5([c]3([c]4([c]21C)C)C)C)C.c1cc(ccc1)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: 9.095 ± 0.0004 Å
• b: 9.842 ± 0.0005 Å
• c: 16.5011 ± 0.0016 Å
• α: 102.455 ± 0.005°
• β: 96.228 ± 0.005°
• γ: 91.467 ± 0.004°
• Cell volume: 1431.96 ± 0.17 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No