Information card for entry 1566777

Structure parameters

• Formula: C64 H112 Br2 Li6 Ni2 O8
• Calculated formula: C64 H112 Br2 Li6 Ni2 O8
• SMILES: [Ni]123[CH]45=[CH]1(CC[CH]16[Ni]78[c]9%10(ccccc9)[Li]([O](CC)CC)([O](CC)CC)[c]97(ccccc9)[Li]([Br][Li]6%10[O](CC)CC)([O](CC)CC)[CH]=18CC4)[Li]1([Br][Li]5([c]43(ccccc4)[Li]([O](CC)CC)([O](CC)CC)[c]321ccccc3)[O](CC)CC)[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: 18.677 ± 0.0008 Å
• b: 19.8681 ± 0.0007 Å
• c: 39.575 ± 0.0016 Å
• α: 90°
• β: 91.001 ± 0.002°
• γ: 90°
• Cell volume: 14683.1 ± 1 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 6
• 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: 0.106
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No