Information card for entry 1566778

Structure parameters

• Formula: C58 H73 Li6 Ni2 O4
• Calculated formula: C58 H73 Li6 Ni2 O4
• SMILES: [Ni]123[c]45678[Ni]9%10[c]%11%12%1314[cH]14[cH]%14%15[cH]%16%17[cH]%185[Li]7%121%14%16[c]1(ccccc1)[Li]([O](CC)CC)([c]19(ccccc1)[Li]6([O](CC)CC)[c]12(ccccc1)[Li]([O](CC)CC)([c]13ccccc1)[c]1(ccccc1)[Li]8%134%15%17%18)[c]1%10(ccccc1)[Li]%11[O](CC)CC
• 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: 13.176 ± 0.0012 Å
• b: 14.1453 ± 0.0012 Å
• c: 15.9321 ± 0.0015 Å
• α: 101.573 ± 0.003°
• β: 103.502 ± 0.004°
• γ: 101.439 ± 0.003°
• Cell volume: 2733.3 ± 0.4 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 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: 0.1336
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No