Information card for entry 7028945

Structure parameters

• Formula: C40 H65 N Sm
• Calculated formula: C40 H65 N Sm
• SMILES: [Sm]12345678([n]9ccc(cc9)C)([c]9([c]1([cH]2[c]3([cH]49)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]5([cH]6[c]7([cH]81)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: N-aromatic heterocycle adducts of bulky [1,2,4-(Me3C)3C5H2]2Sm: synthesis, structure and solution analysis.
• Authors of publication: Nocton, Grégory; Ricard, Louis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 11
• Pages of publication: 4380 - 4387
• a: 20.575 ± 0.001 Å
• b: 19.641 ± 0.001 Å
• c: 19.82 ± 0.001 Å
• α: 90°
• β: 105.859 ± 0.001°
• γ: 90°
• Cell volume: 7704.7 ± 0.7 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0853
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No