Information card for entry 1545981

Structure parameters

• Formula: C37 H88 Cu Li4 N9 O
• Calculated formula: C37 H88 Cu Li4 N9 O
• SMILES: [Cu]1[N](C(C)C)(C(C)C)[Li]2[O](=C=[N]3[Li]([N](C(C)C)(C(C)C)[Li]43[N](C)(C)CC[N]4(C)C)[N]1(C(C)C)C(C)C)[Li]1([N]2(C(C)C)C(C)C)[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: 11.9447 ± 0.0008 Å
• b: 13.7635 ± 0.0009 Å
• c: 16.4214 ± 0.0011 Å
• α: 80.989 ± 0.003°
• β: 78.164 ± 0.003°
• γ: 67.824 ± 0.003°
• Cell volume: 2437.5 ± 0.3 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: 0.0721
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No