Information card for entry 7037432

Structure parameters

• Formula: C44 H42 Cu4 Fe4 I4 N2 Te4
• Calculated formula: C44 H42 Cu4 Fe4 I4 N2 Te4
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[Te]1[Cu]234[I][Cu]54([N]#CC)[I]3[Cu]34([I][Cu]4([N]#CC)([I]23)[Te]1[c]12[cH]3[cH]4[cH]6[cH]1[Fe]17892346[cH]2[cH]1[cH]7[cH]8[cH]92)[Te]([c]12[cH]3[cH]4[cH]6[cH]1[Fe]17892346[cH]2[cH]1[cH]7[cH]8[cH]92)[Te]5[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: Copper(i) halide clusters based upon ferrocenylchalcogenoether ligands: donors, halides and semi-rigidity effects on the geometry and catalytic activity.
• Authors of publication: Ji, Wei; Qu, Jian; Jing, Su; Zhu, Dunru; Huang, Wei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 1016 - 1024
• a: 13.456 ± 0.003 Å
• b: 11.633 ± 0.002 Å
• c: 17.822 ± 0.003 Å
• α: 90°
• β: 95.547 ± 0.002°
• γ: 90°
• Cell volume: 2776.7 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0265
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No