Information card for entry 1517768

Structure parameters

• Formula: C57 H58 B Cl2 F20 O13.5 Zr3
• Calculated formula: C56 H56 B F20 O13.5 Zr3
• Title of publication: Synthesis and Crystal Structure of [Cp3Zr3(u2-O2CH)3(u2-OH)3(u3-O)]2 [CpZr(O2CH)5] and [Cp3Zr3(u2-O2CH)3(u2-OH)3(u3-O)] [B(C6F5)4]
• Authors of publication: Lars Orzechowski; Joachim Roll
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 404
• Pages of publication: 192 - 196
• a: 15.2956 ± 0.0007 Å
• b: 15.6974 ± 0.0007 Å
• c: 17.2726 ± 0.0013 Å
• α: 96.136 ± 0.002°
• β: 109.816 ± 0.002°
• γ: 118.556 ± 0.001°
• Cell volume: 3240.4 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No