Information card for entry 4078946

Structure parameters

• Formula: C58 H66 N2 P4 Sm2
• Calculated formula: C58 H66 N2 P4 Sm2
• SMILES: [Sm]12345678(P9[C]1(=[C]4([C]3(=[C]29C)C)C)C)(P1[C]6(=[C]7([C]8(=[C]51C)C)C)C)N1c2ccccc2C(c2ccccc21)C1c2c(N([Sm]3456789%10(P%11[C]3(=[C]4([C]5(=[C]6%11C)C)C)C)P3[C]7(=[C]8([C]9(=[C]%103C)C)C)C)c3c1cccc3)cccc2
• 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: 27.985 ± 0.001 Å
• b: 16.497 ± 0.001 Å
• c: 23.894 ± 0.001 Å
• α: 90°
• β: 105.501 ± 0.001°
• γ: 90°
• Cell volume: 10629.9 ± 0.9 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.2383
• Weighted residual factors for all reflections included in the refinement: 0.2494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No