Information card for entry 1549107

Structure parameters

• Formula: C30 H60 Br2 F4 Ni2 P4
• Calculated formula: C30 H60 Br2 F4 Ni2 P4
• 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: 11.059 ± 0.0005 Å
• b: 12.1681 ± 0.0006 Å
• c: 15.1847 ± 0.0008 Å
• α: 75.96 ± 0.003°
• β: 89.526 ± 0.002°
• γ: 89.997 ± 0.002°
• Cell volume: 1982.25 ± 0.17 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0283
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for all reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No