Information card for entry 1549110

Structure parameters

• Formula: C18 H30 F4 Ni P2
• Calculated formula: C18 H30 F4 Ni P2
• SMILES: [Ni]1([P](CC)(CC)CC)([P](CC)(CC)CC)c2c(F)c(F)c(F)c(F)c12
• Title of publication: Self-complementary nickel halides enable multifaceted comparisons of intermolecular halogen bonds: fluoride ligands <i>vs.</i> other halides.
• Authors of publication: Thangavadivale, Vargini; Aguiar, Pedro M.; Jasim, Naseralla A.; Pike, Sarah J.; Smith, Dan A.; Whitwood, Adrian C.; Brammer, Lee; Perutz, Robin N.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 15
• Pages of publication: 3767 - 3781
• a: 8.13398 ± 0.00018 Å
• b: 8.13398 ± 0.00018 Å
• c: 31.6136 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2091.61 ± 0.09 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No