Information card for entry 1566779

Structure parameters

• Formula: C88 H124 Li12 N4 Ni4 O12
• Calculated formula: C88 H124 Li12 N4 Ni4 O12
• SMILES: [Ni]1234[Ni]567[N]89%10%111[N]1%1225[Li]29([O]59(CC)[Li]8([O]8%13(CC)[Li]%145[N]5%15%16%17%18[Ni]%19%20%21[Ni]%22%235[N]5%14%15%19[Li]%13%17([O]%13([Li]%108[c]84ccccc8)(CC)[Li]%16([O]2(CC)([Li]%11%12%13)[Li]9%18[c]2%21ccccc2)[c]2%22(ccccc2)[Li]([O]2CCCC2)([O]2CCCC2)[c]2%23(ccccc2)[Li]5([O]2CCCC2)[c]2%20ccccc2)[O]2CCCC2)[c]26(ccccc2)[Li]([O]2CCCC2)([O]2CCCC2)[c]27(ccccc2)[Li]1([O]1CCCC1)[c]13ccccc1)[O]1CCCC1
• 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: 19.0297 ± 0.0012 Å
• b: 12.2915 ± 0.0008 Å
• c: 21.1653 ± 0.0013 Å
• α: 90°
• β: 110.588 ± 0.002°
• γ: 90°
• Cell volume: 4634.5 ± 0.5 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: 0.121
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No