Information card for entry 1549117

Structure parameters

• Formula: C18 H30 Br F4 I Ni P2
• Calculated formula: C18 H30 Br F4 I Ni P2
• SMILES: Ic1c(F)c(F)c([Ni](Br)([P](CC)(CC)CC)[P](CC)(CC)CC)c(F)c1F
• 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: 9.95422 ± 0.00018 Å
• b: 16.0712 ± 0.0003 Å
• c: 15.0877 ± 0.0003 Å
• α: 90°
• β: 95.7803 ± 0.0019°
• γ: 90°
• Cell volume: 2401.4 ± 0.08 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No