Information card for entry 7715649

Structure parameters

• Formula: C45 H61 Li2 N Ni O5
• Calculated formula: C45 H61 Li2 N Ni O5
• SMILES: [Ni]12([N](c3ccccc3)(=[CH]1c1ccccc1)[Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)[c]1(ccccc1)[Li]([O]1CCCC1)([O]1CCCC1)[c]12ccccc1
• Title of publication: The coordination of alkali-metal nickelates to organic π-systems: synthetic, structural and spectroscopic insights.
• Authors of publication: Borys, Andryj M.; Vedani, Luca; Hevia, Eva
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 8382 - 8390
• a: 10.61066 ± 0.00004 Å
• b: 10.14415 ± 0.00004 Å
• c: 39.27151 ± 0.00016 Å
• α: 90°
• β: 94.549 ± 0.0004°
• γ: 90°
• Cell volume: 4213.72 ± 0.03 ų
• Cell temperature: 173.01 ± 0.1 K
• Ambient diffraction temperature: 173.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No