Information card for entry 4106745

Structure parameters

• Formula: C42 H67 F6 N Ni P2
• Calculated formula: C42 H67 F6 N Ni P2
• SMILES: C1(CCCCC1)[P](C1CCCCC1)(C1CCCCC1)[Ni](c1c(c(c(cn1)F)C(F)(F)F)F)(F)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1
• Title of publication: Energetics of Halogen Bonding of Group 10 Metal Fluoride Complexes
• Authors of publication: Torsten Beweries; Lee Brammer; Naseralla A. Jasim; John E. McGrady; Robin N. Perutz; Adrian C. Whitwood
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14338 - 14348
• a: 13.6755 ± 0.0013 Å
• b: 18.4389 ± 0.0017 Å
• c: 17.6985 ± 0.0016 Å
• α: 90°
• β: 111.439 ± 0.002°
• γ: 90°
• Cell volume: 4154.1 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0599
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No