Information card for entry 7002401

Structure parameters

• Formula: C52 H48 Br2 Cu2 N8 S4
• Calculated formula: C52 H48 Br2 Cu2 N8 S4
• SMILES: C(=[S]1[Cu]([S]=C(Nc2ccccc2)Nc2ccccc2)(Br)[S](=C(Nc3ccccc3)Nc3ccccc3)[Cu]1([S]=C(Nc1ccccc1)Nc1ccccc1)Br)(Nc1ccccc1)Nc1ccccc1
• Title of publication: Spectroscopy and structures of two complete families, one mononuclear, the other binuclear, of 1 : 2 CuX : dptu stoichiometry (X = Cl, Br, I; ‘dptu’ = N,N′-diphenylthiourea)
• Authors of publication: Bowmaker, Graham A.; Chaichit, Narongsak; Hanna, John V.; Pakawatchai, Chaveng; Skelton, Brian W.; White, Allan H.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 39
• Pages of publication: 8308 - 8316
• a: 11.8704 ± 0.0002 Å
• b: 12.2178 ± 0.0001 Å
• c: 18.0909 ± 0.0003 Å
• α: 90°
• β: 106.214 ± 0.001°
• γ: 90°
• Cell volume: 2519.37 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No