Information card for entry 4077443

Structure parameters

• Formula: C50 H76 Sm2
• Calculated formula: C50 H76 Sm2
• SMILES: [Sm]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)[CH2]1[Sm]2345678%10%11%12([c]%13([c]2([c]3([c]4([c]5%13C)C)C)C)C)([c]2([c]6([c]7([c]8([c]%102C)C)C)C)C)[CH]91[C]%11(=[CH2]%12)CCC=C(C)C
• Title of publication: Reactivity of the Substituted Butadienes, Isoprene and Myrcene, with Decamethylsamarocene
• Authors of publication: Evans, William J.; Giarikos, Dimitrios G.; Robledo, Christopher B.; Leong, Voon S.; Ziller, Joseph W.
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 26
• Pages of publication: 5648
• a: 37.985 ± 0.003 Å
• b: 10.0673 ± 0.0007 Å
• c: 24.5941 ± 0.0017 Å
• α: 90°
• β: 99.634 ± 0.001°
• γ: 90°
• Cell volume: 9272.3 ± 1.2 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No