Information card for entry 2003804

Structure parameters

• Formula: C50 H58 Cu4 N18 S4
• Calculated formula: C50 H58 Cu4 N18 S4
• SMILES: c1([n]2[Cu]34([NH](CCC[N]3=Cc3n4ccc3)Cc2ccc1)N=C=S)C[NH]1CCC[N]2=Cc3n(ccc3)[Cu]312N=C=[S][Cu]12([NH](Cc4cccc5C[NH]6CCC[N]7=Cc8n(ccc8)[Cu]67([n]45)N=C=S)CCC[N]1=Cc1n2ccc1)N=C=[S]3
• Title of publication: Synthesis and Structure of a Tetracopper(II) Complex of a Pyrrole-Containing Unsymmetrical Binucleating Ligand: [Cu~2~<i>L</i>(NCS)~2~]~2~
• Authors of publication: Brooker, S.; Carter, B. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1522 - 1524
• a: 10.527 ± 0.003 Å
• b: 12.163 ± 0.003 Å
• c: 12.653 ± 0.005 Å
• α: 107.36 ± 0.03°
• β: 104.31 ± 0.03°
• γ: 108.6 ± 0.02°
• Cell volume: 1356.5 ± 0.9 ų
• Cell temperature: 133 K
• Ambient diffraction temperature: 133 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.0838
• Goodness-of-fit parameter for all reflections: 1.052
• Goodness-of-fit parameter for significantly intense reflections: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No