Information card for entry 7037085

Structure parameters

• Formula: C48 H92 Cu2 Li4 N6 O2 S2
• Calculated formula: C48 H92 Cu2 Li4 N6 O2 S2
• SMILES: [Li]12[N]3(C(C)(C)CCCC3(C)C)[Cu][N]3(C(CCCC3(C)C)(C)C)[Li]([O]3CCCCC3)[N]1=C=[S][Li]1[N]3(C(C)(C)CCCC3(C)C)[Cu][N]3(C(CCCC3(C)C)(C)C)[Li]([O]3CCCCC3)[N]1=C=[S]2
• Title of publication: Extending motifs in lithiocuprate chemistry: unexpected structural diversity in thiocyanate complexes.
• Authors of publication: Peel, Andrew J.; Hedidi, Madani; Bentabed-Ababsa, Ghenia; Roisnel, Thierry; Mongin, Florence; Wheatley, Andrew E. H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 14
• Pages of publication: 6094 - 6104
• a: 15.8974 ± 0.0007 Å
• b: 8.1755 ± 0.0003 Å
• c: 22.0201 ± 0.0009 Å
• α: 90°
• β: 100.199 ± 0.002°
• γ: 90°
• Cell volume: 2816.7 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• 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: 0.0466
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No