Information card for entry 7705862

Structure parameters

• Formula: C60 H52 Cl2 N2 P4 Zr
• Calculated formula: C60 H52 Cl2 N2 P4 Zr
• SMILES: c12ccc3C[P](c4ccccc4)(c4ccccc4)[Zr]4(n23)(n2c(ccc2C[P](c2ccccc2)c2ccccc2)C[P]4(c2ccccc2)c2ccccc2)([P](C1)(c1ccccc1)c1ccccc1)(Cl)Cl
• Title of publication: Asymmetric bis-PNP pincer complexes of zirconium and hafnium - a measure of hemilability.
• Authors of publication: Idelson, Celia; Webster, Leah; Krämer, Tobias; Chadwick, F. Mark
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 46
• Pages of publication: 16653 - 16656
• a: 11.1053 ± 0.0007 Å
• b: 13.1355 ± 0.0008 Å
• c: 20.3905 ± 0.001 Å
• α: 85.224 ± 0.004°
• β: 86.838 ± 0.004°
• γ: 66.436 ± 0.006°
• Cell volume: 2716.2 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections: 0.1274
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.617
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No