Information card for entry 4087336

Structure parameters

• Formula: C39 H63 Sm
• Calculated formula: C39 H63 Sm
• SMILES: [Sm]123456789%10%11%12([c]%13([cH]1[c]2([cH]3[cH]4%13)C(C)(C)C)C(C)(C)C)([c]1([cH]5[c]6([cH]7[cH]81)C(C)(C)C)C(C)(C)C)[c]1([cH]9[c]%10([cH]%11[cH]%121)C(C)(C)C)C(C)(C)C
• Title of publication: Different Reductive Reactivities of SmCpx2(THF)n (Cpx = C5Me5 and C5H3tBu2) Samarocenes toward P2Ph4: THF Ring-Opening and Ligand-Exchange Pathways
• Authors of publication: Pushkarevsky, Nikolay A.; Ilyin, Igor Yu.; Petrov, Pavel A.; Samsonenko, Denis G.; Ryzhikov, Maxim R.; Roesky, Peter W.; Konchenko, Sergey N.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 7
• Pages of publication: 1287
• a: 10.7761 ± 0.0001 Å
• b: 19.3978 ± 0.0002 Å
• c: 17.7525 ± 0.0002 Å
• α: 90°
• β: 104.453 ± 0.001°
• γ: 90°
• Cell volume: 3593.41 ± 0.07 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• 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: 0.035
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No