Information card for entry 7108996

Structure parameters

• Formula: C42 H42 Hf N2 P2 S
• Calculated formula: C42 H42 Hf N2 P2 S
• SMILES: [Hf]12([S](CCN1P(c1ccccc1)c1ccccc1)CCN2P(c1ccccc1)c1ccccc1)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Activation of CO2 by phosphinoamide hafnium complexes
• Authors of publication: Michael J. Sgro; Douglas W. Stephan
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2610
• a: 9.2238 ± 0.0004 Å
• b: 11.1436 ± 0.0005 Å
• c: 11.2447 ± 0.0006 Å
• α: 108.516 ± 0.002°
• β: 111.217 ± 0.002°
• γ: 105.005 ± 0.003°
• Cell volume: 925.82 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0198
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.0373
• Goodness-of-fit parameter for all reflections included in the refinement: 0.793
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No