Information card for entry 4343701

Structure parameters

• Formula: C46 H42 N6 Ni2 O2 S4
• Calculated formula: C46 H42 N6 Ni2 O2 S4
• SMILES: C1c2c(S[Ni]34[N]=1c1cccc([N]5=Cc6c(cccc6)S[Ni]65Sc5c(C=[N]6c6cccc([N]3=Cc3c(S4)cccc3)c6)cccc5)c1)cccc2.C(=O)N(C)C.C(=O)N(C)C
• Title of publication: Reversible Formation and Transmetalation of Schiff-Base Complexes in Subcomponent Self-Assembly Reactions.
• Authors of publication: Lewing, Dennis; Koppetz, Hannah; Hahn, F. Ekkehardt
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 7653 - 7659
• a: 9.5835 ± 0.0005 Å
• b: 11.9723 ± 0.0006 Å
• c: 18.4742 ± 0.0009 Å
• α: 90°
• β: 102.351 ± 0.001°
• γ: 90°
• Cell volume: 2070.61 ± 0.18 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0561
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No