Information card for entry 7120664

Structure parameters

• Formula: C60 H98 Na O10 P W
• Calculated formula: C60 H98 Na O10 P W
• SMILES: O([W](Oc1c(C(C)C)cccc1C(C)C)(Oc1c(cccc1C(C)C)C(C)C)(Oc1c(cccc1C(C)C)C(C)C)#P)c1c(cccc1C(C)C)C(C)C.C[O]1CC[O](C)[Na]231([O](C)CC[O]2C)[O](C)CC[O]3C
• Title of publication: Terminal tungsten pnictide complex formation through pnictaethynolate decarbonylation
• Authors of publication: Cummins, Christopher; Transue, Wesley J.; Joost, Maximilian
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 22.136 ± 0.015 Å
• b: 13.925 ± 0.01 Å
• c: 22.594 ± 0.015 Å
• α: 90°
• β: 106.996 ± 0.01°
• γ: 90°
• Cell volume: 6660 ± 8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No