Information card for entry 7025673

Structure parameters

• Formula: C52 H70 Pr2 S2
• Calculated formula: C52 H70 Pr2 S2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Pr]167892345([S](c2ccccc2)[Pr]2345%10%11%12%13([c]%14([c]5([c]4([c]3([c]2%14C)C)C)C)C)([S]9c2ccccc2)[c]2([c]%13([c]%12([c]%11([c]%102C)C)C)C)C)[c]2([c]1([c]6([c]7([c]82C)C)C)C)C)C)C)C)C
• Title of publication: Sigma bond metathesis with pentamethylcyclopentadienyl ligands in sterically crowded (C5Me5)3M complexes.
• Authors of publication: Mueller, Thomas J.; Ziller, Joseph W.; Evans, William J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 29
• Pages of publication: 6767 - 6773
• a: 10.3504 ± 0.0006 Å
• b: 11.7647 ± 0.0007 Å
• c: 19.4542 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2368.9 ± 0.2 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 2 K
• Number of distinct elements: 4
• Space group number: 34
• Hermann-Mauguin space group symbol: P n n 2
• Hall space group symbol: P 2 -2n
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No