Information card for entry 7707127

Structure parameters

• Formula: C42 H70 Cu F I2 N8 Ni2 S2
• Calculated formula: C42 H70 Cu F I2 N8 Ni2 S2
• SMILES: N#CC.N#CC.I[Cu](I)S12[Ni]3456[S]7[Ni]891([F]3)[NH]1Cc3c2c(C[NH]6CCC[N]5(CCC[NH]4Cc2c7c(cc(c2)C(C)(C)C)C[NH]9CCC[N]8(CCC1)C)C)cc(c3)C(C)(C)C
• Title of publication: Metalloligands based on Robson-type amino-thiophenolato macrocycles for assembly of heterotrimetallic complexes.
• Authors of publication: Schmorl, Sara; Naumov, Sergej; Abel, Bernd; Börner, Martin; Pöppl, Andreas; Kersting, Berthold
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 17
• Pages of publication: 5784 - 5788
• a: 13.171 ± 0.003 Å
• b: 13.363 ± 0.003 Å
• c: 15.858 ± 0.003 Å
• α: 92.79 ± 0.03°
• β: 108.39 ± 0.03°
• γ: 110.92 ± 0.03°
• Cell volume: 2432.6 ± 1.2 ų
• Cell temperature: 180.15 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No