Information card for entry 4129521

Structure parameters

• Formula: C17 H32 F4 N2 Ni P2
• Calculated formula: C17 H32 F4 N2 Ni P2
• SMILES: c1(c(c(c(c(F)n1)F)N)F)[Ni](F)([P](CC)(CC)CC)[P](CC)(CC)CC
• Title of publication: The Contrasting Character of Early and Late Transition Metal Fluorides as Hydrogen Bond Acceptors.
• Authors of publication: Smith, Dan A.; Beweries, Torsten; Blasius, Clemens; Jasim, Naseralla; Nazir, Ruqia; Nazir, Sadia; Robertson, Craig C.; Whitwood, Adrian C.; Hunter, Christopher A.; Brammer, Lee; Perutz, Robin N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 36
• Pages of publication: 11820 - 11831
• a: 15.0474 ± 0.0005 Å
• b: 9.60545 ± 0.00018 Å
• c: 16.7082 ± 0.0005 Å
• α: 90°
• β: 112.614 ± 0.004°
• γ: 90°
• Cell volume: 2229.28 ± 0.13 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No