Information card for entry 7712099

Structure parameters

• Formula: C42 H50 Li2 Ni O4
• Calculated formula: C42 H50 Li2 Ni O4
• SMILES: [Ni]12([c]3(ccccc3c3cccc[c]13[Li]([O]1CCCC1)[O]1CCCC1)[Li]([O]1CCCC1)[O]1CCCC1)[C](#[C]2c1ccccc1)c1ccccc1
• Title of publication: Diphenylacetylene stabilised alkali-metal nickelates: synthesis, structure and catalytic applications.
• Authors of publication: Borys, Andryj M.; Hevia, Eva
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 2098 - 2105
• a: 15.49117 ± 0.00005 Å
• b: 19.31164 ± 0.00007 Å
• c: 24.55861 ± 0.00009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7346.95 ± 0.04 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No