Information card for entry 7037084

Structure parameters

• Formula: C46 H88 Cu2 Li4 N6 O2 S2
• Calculated formula: C46 H88 Cu2 Li4 N6 O2 S2
• SMILES: [Cu]1[N]2(C(C)(CCCC2(C)C)C)[Li]2[S]=C=[N]3[Li]([S]=C=[N]2[Li]([O]2CCCC2)[N]21C(CCCC2(C)C)(C)C)[N]1(C(CCCC1(C)C)(C)C)[Cu][N]1(C(CCCC1(C)C)(C)C)[Li]3[O]1CCCC1
• 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: 15.117 ± 0.0007 Å
• b: 14.7117 ± 0.0007 Å
• c: 25.3458 ± 0.0011 Å
• α: 90°
• β: 104.763 ± 0.002°
• γ: 90°
• Cell volume: 5450.7 ± 0.4 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: 0.0612
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No