Information card for entry 1518754

Structure parameters

• Common name: ArFN=NArF
• Formula: C16 H6 F12 N2
• Calculated formula: C16 H6 F12 N2
• SMILES: FC(F)(F)c1cc(N=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(c1)C(F)(F)F
• Title of publication: Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent metal‒ligand interactions
• Authors of publication: Tomson, Neil C.; Williams, Kamille D.; Dai, Xuliang; Sproules, Stephen; DeBeer, Serena; Warren, Timothy H.; Wieghardt, Karl
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 2474
• a: 36.71 ± 0.003 Å
• b: 36.71 ± 0.003 Å
• c: 4.9148 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6623.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1031
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No