Information card for entry 1549120

Structure parameters

• Formula: C26 H30 F4 I2 Ni P2
• Calculated formula: C26 H30 F4 I2 Ni P2
• SMILES: I[Ni]([P](CC)(c1ccccc1)CC)([P](CC)(CC)c1ccccc1)c1c(F)c(F)c(I)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: 7.8141 ± 0.0003 Å
• b: 12.9211 ± 0.0004 Å
• c: 14.7784 ± 0.0005 Å
• α: 76.749 ± 0.003°
• β: 79.7 ± 0.003°
• γ: 76.748 ± 0.003°
• Cell volume: 1401.12 ± 0.09 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No