Information card for entry 4088054

Structure parameters

• Formula: C59 H97 N3 P4 Yb
• Calculated formula: C59 H97 N3 P4 Yb
• SMILES: [Yb]123456(p7[c]3([c]4([c]5([c]67C)C)C)C)(p3c(c(c(c3C)C)C)C)[N](=P(C3CCCCC3)(C3CCCCC3)C3CCCCC3)Cc3cccc([n]23)C[N]1=P(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: 16.994 ± 0.001 Å
• b: 34.291 ± 0.001 Å
• c: 27.1533 ± 0.0009 Å
• α: 90°
• β: 96.486 ± 0.003°
• γ: 90°
• Cell volume: 15722.1 ± 1.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No