Information card for entry 7024339

Structure parameters

• Formula: C39 H84 Cl6 O18 P6 Zr3
• Calculated formula: C39 H84 Cl6 O18 P6 Zr3
• SMILES: C12=P(OC(C)C)(OC(C)C)[O]3[Zr]4562[O]([Zr]23(Cl)(Cl)Cl)P(OC(C)C)(OC(C)C)=C5P(=[O][Zr]([O]=P1(OC(C)C)OC(C)C)(Cl)([O]=P(C6=P([O]42)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)(Cl)Cl)(OC(C)C)OC(C)C
• Title of publication: Phosphorus stabilized carbene complexes: bisphosphonate dianion synthesis, reactivity and DFT studies of O~C~O zirconium(IV) complexes.
• Authors of publication: Heuclin, Hadrien; Grünstein, Dan; Le Goff, Xavier-Frederic; Le Floch, Pascal; Mézailles, Nicolas
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 492 - 499
• a: 14.063 ± 0.001 Å
• b: 14.063 ± 0.001 Å
• c: 57.883 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9913.7 ± 1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No