Information card for entry 1566776

Structure parameters

• Formula: C56 H71.75 Li5 Ni2 O5
• Calculated formula: C56 H71.75 Li5 Ni2 O5
• 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: 16.24036 ± 0.00009 Å
• b: 14.66026 ± 0.00007 Å
• c: 22.76116 ± 0.00011 Å
• α: 90°
• β: 101.713 ± 0.0005°
• γ: 90°
• Cell volume: 5306.3 ± 0.05 ų
• Cell temperature: 173.01 ± 0.1 K
• Ambient diffraction temperature: 173.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0443
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No