Information card for entry 1566780

Structure parameters

• Formula: C64 H92 Na4 Ni2 O6
• Calculated formula: C64 H92 Na4 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: 11.6655 ± 0.0001 Å
• b: 12.7905 ± 0.0002 Å
• c: 22.787 ± 0.0002 Å
• α: 104.121 ± 0.001°
• β: 90.47 ± 0.001°
• γ: 109.712 ± 0.001°
• Cell volume: 3088.75 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No