Information card for entry 1566781

Structure parameters

• Formula: C80 H126 Na6 Ni2 O6
• Calculated formula: C80 H126 Na6 Ni2 O6
• Title of publication: Unmasking the constitution and bonding of the proposed lithium nickelate “Li3NiPh3(solv)3”: Revealing the hidden C6H4 ligand
• Authors of publication: Somerville, Rosie J.; Campos, Jesús; Carmona, Ernesto; Grabowsky, Simon; Malaspina, Lorraine A.; Balcells, David; Hevia, Eva; Nova, Ainara; Pérez-Jiménez, Marina; Borys, Andryj M.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 21.45144 ± 0.00013 Å
• b: 17.82545 ± 0.0001 Å
• c: 22.25202 ± 0.00014 Å
• α: 90°
• β: 109.731 ± 0.0007°
• γ: 90°
• Cell volume: 8009.22 ± 0.09 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No