Information card for entry 4088021

Structure parameters

• Formula: C29 H24 F6 Ni P2
• Calculated formula: C29 H24 F6 Ni P2
• SMILES: [Ni]12([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C2(F)F
• Title of publication: d10 Nickel Difluorocarbenes and Their Cycloaddition Reactions with Tetrafluoroethylene
• Authors of publication: Harrison, Daniel J.; Daniels, Alex L.; Korobkov, Ilia; Baker, R. Tom
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 24
• Pages of publication: 5683
• a: 9.6422 ± 0.0006 Å
• b: 15.7842 ± 0.001 Å
• c: 9.7038 ± 0.0006 Å
• α: 90°
• β: 116.749 ± 0.0011°
• γ: 90°
• Cell volume: 1318.82 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0209
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No