Information card for entry 4088047

Structure parameters

• Formula: C43 H37 N3 P2
• Calculated formula: C43 H37 N3 P2
• SMILES: P(=NCc1nc(ccc1)CN=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: η5‒η1Switch in Divalent Phosphaytterbocene Complexes with Neutral Iminophosphoranyl Pincer Ligands: Solid-State Structures and Solution NMR1JYb‒PCoupling Constants
• Authors of publication: Cheisson, Thibault; Auffrant, Audrey; Nocton, Grégory
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 22
• Pages of publication: 5470
• a: 14.1526 ± 0.001 Å
• b: 13.8286 ± 0.001 Å
• c: 18.801 ± 0.001 Å
• α: 90°
• β: 106.105 ± 0.001°
• γ: 90°
• Cell volume: 3535.2 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No