Information card for entry 4076729

Structure parameters

• Formula: C60 H96 N6 Na2 O6 Sm2
• Calculated formula: C60 H96 N6 Na2 O6 Sm2
• SMILES: [Sm]123456789%10%11%12%13(N%14[C]1(=[CH]2[CH]3=[C]4%14C)C)(N1[C]8(=[CH]7[CH]6=[C]51C)C)[N]12[C]3(C)=[CH]4[CH]5=[C]1(C)[Sm]23451678%14%15%16%17(N2[C]1(=[CH]8[CH]6=[C]72C)C)(N1[C]%14(C)=[CH]%15[CH]%16=[C]%171C)[N]19[C]%10(C)=[CH]%11[CH]%12=[C]%131C.[Na+].[Na+].O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Effect of the Alkali-Metal Cation on the Bonding Mode of 2,5-Dimethylpyrrole in Divalent Samarium and Ytterbium Complexes
• Authors of publication: Ganesan, Mani; Bérubé, Christian D.; Gambarotta, Sandro; Yap, Glenn P. A.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 8
• Pages of publication: 1707 - 1713
• a: 11.564 ± 0.002 Å
• b: 16.366 ± 0.003 Å
• c: 19.305 ± 0.004 Å
• α: 64.99 ± 0.003°
• β: 80.609 ± 0.003°
• γ: 78.348 ± 0.003°
• Cell volume: 3230.3 ± 1.1 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No