Information card for entry 4088388

Structure parameters

• Formula: C31 H62 K N O4 P2
• Calculated formula: C31 H62 K N O4 P2
• SMILES: c12n(c(ccc1)=CP(C(C)(C)C)C(C)(C)C)[K]13([O](C)CC[O]1C)([O](C)CC[O]3C)[P](C2)(C(C)(C)C)C(C)(C)C
• Title of publication: Potassium and Lithium Complexes with Monodeprotonated, Dearomatized PNP and PNCNHC Pincer-Type Ligands
• Authors of publication: Simler, Thomas; Karmazin, Lydia; Bailly, Corinne; Braunstein, Pierre; Danopoulos, Andreas A.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 6
• Pages of publication: 903
• a: 10 ± 0.003 Å
• b: 17.279 ± 0.005 Å
• c: 22.758 ± 0.007 Å
• α: 90°
• β: 101.244 ± 0.007°
• γ: 90°
• Cell volume: 3857 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No