Information card for entry 4073219

Structure parameters

• Formula: C56 H84 N2 O Sm2
• Calculated formula: C56 H84 N2 O Sm2
• SMILES: [Sm]12345678(O[Sm]9%10%11%12%13%14%15%16([N]#CC(C)(C)C)([c]%17([c]9([c]%10([c]%11([c]%12%17C)C)C)C)C)[c]9([c]%13([c]%14([c]%15([c]%169C)C)C)C)C)([N]#CC(C)(C)C)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.c1ccccc1
• Title of publication: Reactivity of (C5Me5)2Sm(THF)2with Nitriles: C−C Bond Cleavage To Form Cyanide Complexes
• Authors of publication: Evans, William J.; Montalvo, Elizabeth; Foster, Samuel E.; Harada, Kimberly A.; Ziller, Joseph W.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 11
• Pages of publication: 2904
• a: 15.335 ± 0.004 Å
• b: 13.726 ± 0.003 Å
• c: 26.895 ± 0.007 Å
• α: 90°
• β: 102.477 ± 0.004°
• γ: 90°
• Cell volume: 5527 ± 2 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 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: 0.0456
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No