Information card for entry 1549114

Structure parameters

• Formula: C18 H30 F5 I Ni P2
• Calculated formula: C18 H30 F5 I Ni P2
• SMILES: c1(c(c(c(c(c1F)F)F)F)I)[Ni](F)([P](CC)(CC)CC)[P](CC)(CC)CC
• 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: 9.4116 ± 0.0005 Å
• b: 12.701 ± 0.0008 Å
• c: 9.727 ± 0.0005 Å
• α: 90°
• β: 95.377 ± 0.005°
• γ: 90°
• Cell volume: 1157.62 ± 0.11 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No