Information card for entry 4073581

Structure parameters

• Formula: C14 H16 B Cl N4 Zr
• Calculated formula: C14 H16 B Cl N4 Zr
• SMILES: [Zr]12345678(Cl)([n]9cccn9[BH2]n9[n]1ccc9)[CH]1=[CH]2[CH]3=[CH]4[CH]5=[CH]6[CH]7=[CH]81
• Title of publication: Cyclooctatetraene Poly(azolyl)borate Complexes of Zirconium: [Zr(κ2-L)Cl(η-C8H8)] (L = H2B(pz)2, HB(pzMe2)3, H2B(mt)2; pz = Pyrazolyl, mt = Methimazolyl)
• Authors of publication: Hill, Anthony F.; Smith, Matthew K.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 16
• Pages of publication: 3900
• a: 11.512 ± 0.002 Å
• b: 9.568 ± 0.0019 Å
• c: 14.109 ± 0.003 Å
• α: 90°
• β: 97.74 ± 0.03°
• γ: 90°
• Cell volume: 1539.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0478
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No