Information card for entry 1545980

Structure parameters

• Formula: C46 H88 Cu0.21 Li5.79 N6 O4
• Calculated formula: C46 H88 Cu0.2082 Li5.7918 N6 O4
• Title of publication: Metal exchange in lithiocuprates: implications for our understanding of structure and reactivity
• Authors of publication: Wheatley, Andrew; Peel, Andrew; Ackroyd, Ryan
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 7.9156 ± 0.0003 Å
• b: 13.4775 ± 0.0005 Å
• c: 13.8111 ± 0.0006 Å
• α: 110.986 ± 0.002°
• β: 94.546 ± 0.002°
• γ: 104.331 ± 0.002°
• Cell volume: 1309.7 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No