Information card for entry 4078944

Structure parameters

• Formula: C26 H34 N2 P2 Sm
• Calculated formula: C26 H34 N2 P2 Sm
• SMILES: [Sm]12345678(P9[C]1(=[C]2([C]3(=[C]49C)C)C)C)(P1[C]5(=[C]6([C]7(=[C]81C)C)C)C)([n]1ccccc1)[n]1ccccc1
• Title of publication: Ligand Influence on the Redox Chemistry of Organosamarium Complexes: Experimental and Theoretical Studies of the Reactions of (C5Me5)2Sm(THF)2and (C4Me4P)2Sm with Pyridine and Acridine
• Authors of publication: Labouille, Stéphanie; Nief, François; Le Goff, Xavier-Frédéric; Maron, Laurent; Kindra, Douglas R.; Houghton, Heidi L.; Ziller, Joseph W.; Evans, William J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 14
• Pages of publication: 5196
• a: 10.991 ± 0.001 Å
• b: 14.022 ± 0.001 Å
• c: 17.523 ± 0.001 Å
• α: 90°
• β: 99.068 ± 0.001°
• γ: 90°
• Cell volume: 2666.8 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0459
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No