Information card for entry 7052041

Structure parameters

• Formula: C42 H78 Cl2 Na O4 Sm
• Calculated formula: C42 H78 Cl2 Na O4 Sm
• SMILES: [Sm]123456789([Cl][Na]%10%11([Cl]1)([O](C)CC[O]%10C)[O](C)CC[O]%11C)([c]1([c]2([c]3([c]4([cH]51)C(C)C)C(C)C)C(C)C)C(C)C)[c]1([c]6([c]7([c]8([cH]91)C(C)C)C(C)C)C(C)C)C(C)C
• Title of publication: Cation size dependent reactivity of lanthanide trihalides with bulky alkylcyclopentadienyl anions
• Authors of publication: Marc D. Walter; Dirk Bentz; Frank Weber; Oliver Schmitt; Gotthelf Wolmershäuser; Helmut Sitzmann
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 2
• Pages of publication: 305
• a: 12.6251 ± 0.0013 Å
• b: 15.995 ± 0.0013 Å
• c: 24.079 ± 0.004 Å
• α: 90°
• β: 100.451 ± 0.016°
• γ: 90°
• Cell volume: 4781.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No