Information card for entry 1545984

Structure parameters

• Formula: C24 H60 Br Cu0.09 Li2.91 N6
• Calculated formula: C24 H60 Br Cu0.094 Li2.906 N6
• SMILES: [Br]12[Li]3([N](C)(C)CC[N]3(C)C)[N](C(C)C)(C(C)C)[Li]1[N](C(C)C)(C(C)C)[Li]21[N](C)(C)CC[N]1(C)C
• 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: 17.7591 ± 0.0008 Å
• b: 12.2389 ± 0.0006 Å
• c: 17.2889 ± 0.0008 Å
• α: 90°
• β: 118.227 ± 0.002°
• γ: 90°
• Cell volume: 3310.9 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.1287
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No