Information card for entry 4067984

Structure parameters

• Formula: C21 H40 O3 P2
• Calculated formula: C21 H40 O3 P2
• SMILES: P(=O)(Cc1c(c(ccc1)CP(=O)(C(C)C)C(C)C)C)(C(C)C)C(C)C.O
• Title of publication: Synthesis and Reactivity of Nickel and Palladium Fluoride Complexes with PCP Pincer Ligands. NMR-Based Assessment of Electron-Donating Properties of Fluoride and Other Monoanionic Ligands
• Authors of publication: Mart\?ínez-Prieto, Luis Miguel; Melero, Cristóbal; del R\?ío, Diego; Palma, Pilar; Cámpora, Juan; Álvarez, Eleuterio
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 4
• Pages of publication: 1425
• a: 13.5036 ± 0.0011 Å
• b: 12.3747 ± 0.0011 Å
• c: 14.2276 ± 0.0012 Å
• α: 90°
• β: 107.045 ± 0.002°
• γ: 90°
• Cell volume: 2273 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0787
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No