Information card for entry 7047361

Structure parameters

• Chemical name: [Na(18-crown-6)(THF)2][Sm(OCP)2{CH[N(Dipp)]2}2(THF)]*0.65THF*0.35hex
• Formula: C80.7 H128.1 N4 Na O11.65 P2 Sm
• Calculated formula: C80.706 H128.118 N4 Na O11.647 P2 Sm
• SMILES: C(O[Sm]12(N(C=[N]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([N](=CN2c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C)(OC#P)[O]1CCCC1)#P.C1CCCO1.C1CCC[O]1[Na]12345([O]6CC[O]3CC[O]4CC[O]2CC[O]5CC[O]1CC6)[O]1CCCC1
• Title of publication: Synthesis and reactivity of rare-earth metal phosphaethynolates.
• Authors of publication: Bestgen, Sebastian; Chen, Qien; Rees, Nicholas H.; Goicoechea, Jose M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 37
• Pages of publication: 13016 - 13024
• a: 16.674 ± 0.003 Å
• b: 24.61 ± 0.005 Å
• c: 20.762 ± 0.004 Å
• α: 90°
• β: 92.84 ± 0.03°
• γ: 90°
• Cell volume: 8509 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0496
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No