Information card for entry 1505511

Structure parameters

• Formula: C29.5 H25 Cl3 N2 Ni O2 S8
• Calculated formula: C29.5 H25 Cl3 N2 Ni O2 S8
• SMILES: [Ni]123(Cl)(Cl)[S](C4=C(SC(S4)=C4OC(c5c4cccc5)=C4SC5=C(S4)SCCS5)[S]1Cc1[n]2cccc1)Cc1[n]3cccc1.ClCCl.CO
• Title of publication: An original redox-responsive ligand based on a pi-extended TTF framework.
• Authors of publication: Dolder, Stefan; Liu, Shi-Xia; Le Derf, Franck; Sallé, Marc; Neels, Antonia; Decurtins, Silvio
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 19
• Pages of publication: 3753 - 3756
• a: 9.058 ± 0.0016 Å
• b: 14.253 ± 0.002 Å
• c: 14.978 ± 0.003 Å
• α: 108.679 ± 0.013°
• β: 93.288 ± 0.014°
• γ: 94.969 ± 0.014°
• Cell volume: 1817.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1166
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No