Information card for entry 4074469

Structure parameters

• Formula: C35 H30 Cl2 N2 P2 S2 Zr
• Calculated formula: C35 H30 Cl2 N2 P2 S2 Zr
• SMILES: [Zr]12(Cl)(Cl)([S]=P(C2=P(S1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([n]1ccccc1)[n]1ccccc1
• Title of publication: Synthesis, Reactivity, and DFT Studies of S−C−S Zirconium(IV) Complexes
• Authors of publication: Cantat, Thibault; Ricard, Louis; Mézailles, Nicolas; Le Floch, Pascal
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 26
• Pages of publication: 6030
• a: 14.29 ± 0.001 Å
• b: 13.699 ± 0.001 Å
• c: 17.819 ± 0.001 Å
• α: 90°
• β: 94.419 ± 0.001°
• γ: 90°
• Cell volume: 3477.9 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No