Information card for entry 7024834

Structure parameters

• Formula: C78 H105 N6 Sm
• Calculated formula: C78 H105 N6 Sm
• SMILES: [Sm]123([N](=C(N1C1CCCCC1)C#Cc1ccccc1)C1CCCCC1)(N(C=[N]2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N(C=[N]3c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1(ccccc1)C
• Title of publication: Steric control of the reduction of carbodiimides by samarium(II) and the synthesis of very crowded samarium(III) complexes.
• Authors of publication: Cole, Marcus L.; Deacon, Glen B.; Forsyth, Craig M.; Junk, Peter C.; Polo Cerón, Dorian; Wang, Jun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 29
• Pages of publication: 6732 - 6738
• a: 16.7889 ± 0.0006 Å
• b: 17.8233 ± 0.0007 Å
• c: 25.0661 ± 0.0011 Å
• α: 90°
• β: 109.118 ± 0.001°
• γ: 90°
• Cell volume: 7086.9 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0603
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No