Information card for entry 4077444

Structure parameters

• Formula: C56.5 H76 Sm2
• Calculated formula: C56.5 H76 Sm2
• SMILES: [Sm]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)C(c1ccccc1)=C([Sm]12345678([c]%10([c]2([c]3([c]4([c]1%10C)C)C)C)C)[c]2([c]5([c]8([c]7([c]62C)C)C)C)C)c1ccccc1.CCCCC
• 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: 23.3208 ± 0.0007 Å
• b: 19.8008 ± 0.0006 Å
• c: 42.9886 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19850.9 ± 1 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No