Information card for entry 7712095

Structure parameters

• Formula: C38 H48 Li2 Ni O2
• Calculated formula: C38 H48 Li2 Ni O2
• SMILES: [Ni]123[c]4(c(C)cccc4C)[Li]([O](CC)CC)[C]1(=[C]2(c1ccccc1)[Li]([O](CC)CC)[c]13c(C)cccc1C)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: 17.30135 ± 0.00014 Å
• b: 14.29224 ± 0.0001 Å
• c: 15.0457 ± 0.00013 Å
• α: 90°
• β: 115.113 ± 0.001°
• γ: 90°
• Cell volume: 3368.75 ± 0.05 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 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: 0.0305
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0798
• 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