Information card for entry 4073583

Structure parameters

• Formula: C24 H36 B Cl N4 O2 S2 Zr
• Calculated formula: C24 H36 B Cl N4 O2 S2 Zr
• SMILES: [Zr]12345678(Cl)([S]=c9n([BH2]n%10c(=[S]1)n(cc%10)C)ccn9C)[CH]1=[CH]8[CH]7=[CH]6[CH]5=[CH]4[CH]3=[CH]21.O1CCCC1.O1CCCC1
• 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: 10.126 ± 0.002 Å
• b: 11.608 ± 0.002 Å
• c: 13.69 ± 0.003 Å
• α: 75.95 ± 0.03°
• β: 72.01 ± 0.03°
• γ: 69.47 ± 0.03°
• Cell volume: 1416.9 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No