Information card for entry 4078520

Structure parameters

• Formula: C50 H76 N8 Si3 Zr
• Calculated formula: C43 H68 N8 Si3 Zr
• SMILES: C1C2(CN([Si](C)(C)C(C)(C)C)[Zr]3(N1[Si](C)(C)C(C)(C)C)([n]1c2cccc1)N(N=NN3N(c1ccccc1)c1ccccc1)[Si](C)(C)C)C.c1(ccccc1)C
• Title of publication: Synthesis, Characterization, and Thermal Rearrangement of Zirconium Tetraazadienyl and Pentaazadienyl Complexes
• Authors of publication: Gehrmann, Thorsten; Lloret Fillol, Julio; Wadepohl, Hubert; Gade, Lutz H.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4504
• a: 12.0891 ± 0.001 Å
• b: 24.999 ± 0.002 Å
• c: 16.8649 ± 0.0014 Å
• α: 90°
• β: 97.037 ± 0.002°
• γ: 90°
• Cell volume: 5058.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No