Information card for entry 7107485

Structure parameters

• Formula: C37 H40 Cl2 O3 P2 S2 Zr
• Calculated formula: C33 H32 Cl2 O2 P2 S2 Zr
• SMILES: C12=P(c3ccccc3)(c3ccccc3)S[Zr]1([O]1CCCC1)([O]1CCCC1)([S]=P2(c1ccccc1)c1ccccc1)(Cl)Cl
• Title of publication: Transmetalation of Nucleophilic Carbene Fragment: from Early to Late Transition Metals
• Authors of publication: Marie Fustier-Boutignon; Hadrien Heuclin; Xavier Frederic Le Goff; Nicolas Mezailles
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3306 - 3308
• a: 12.072 ± 0.001 Å
• b: 12.072 ± 0.001 Å
• c: 22.609 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2853.5 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No