Information card for entry 7004890

Structure parameters

• Formula: C44 H82 Cu4 N26 O6 S6
• Calculated formula: C44 H82 Cu4 N26 O6 S6
• SMILES: CNC1=N[N]2=C(C(=[N]3[N-]C4=N[N]5=C(C(C)=[N]6[Cu]785[S]4[Cu]423[S]1[Cu]123[S]5C(=N[N]2=C(C(C)=[N]3N=C([S]41)NC)C)[N-][N]1=C(C(=[N]2N=C(NC)[S]8[Cu]512[S]7C(=N6)NC)C)C)C)C)C.O=CN(C)C.O=CN(C)C.CN(C)C=O.O=CN(C)C.O=CN(C)C.O=CN(C)C
• Title of publication: New bimetallic compounds based on the bis(thiosemicarbazonato) motif.
• Authors of publication: Christlieb, Martin; Cowley, Andrew R.; Dilworth, Jonathan R.; Donnelly, Paul S.; Paterson, Brett M.; Struthers, Harriet S. R.; White, Jonathan M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 3
• Pages of publication: 327 - 331
• a: 14.2293 ± 0.001 Å
• b: 16.2421 ± 0.0012 Å
• c: 14.954 ± 0.0011 Å
• α: 90°
• β: 110.67 ± 0.001°
• γ: 90°
• Cell volume: 3233.6 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0459
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No