Information card for entry 4070096

Structure parameters

• Formula: C32 H31 Cl2 N2 P S2 Zr
• Calculated formula: C32 H31 Cl2 N2 P S2 Zr
• SMILES: c12c(ccs2)N(c2c(cc(cc2C)C)C)[Zr]2(N(c3c([P]12c1ccccc1)scc3)c1c(cc(cc1C)C)C)(Cl)Cl
• Title of publication: Synthesis and Characterization of a New Thiophene-Bridged Diamidophosphine [NPN] Donor Set and Its Coordination Chemistry with Zirconium(IV): Unexpected Deprotonation−Lithiation Sequence with a Mesitylaminothiophene Precursor
• Authors of publication: Ménard, Gabriel; Jong, Howard; Fryzuk, Michael D.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5253
• a: 8.578 ± 0.005 Å
• b: 19.944 ± 0.005 Å
• c: 18.983 ± 0.005 Å
• α: 90 ± 0.005°
• β: 92.685 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3244 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No