Information card for entry 4304990

Structure parameters

• Formula: C33 H33 N3 Ni O3 S6
• Calculated formula: C33 H33 N3 Ni O3 S6
• SMILES: c12ccccc1C=[N]1c3cc4c(cc3[N]3=Cc5ccccc5O[Ni]13O2)SC(=C1SC(=C(S1)SCCC)SCCC)S4.C(=O)N(C)C
• Title of publication: Coordination Chemistry of a π-Extended, Rigid and Redox-Active Tetrathiafulvalene-Fused Schiff-Base Ligand
• Authors of publication: Jin-Cai Wu; Shi-Xia Liu; Tony D. Keene; Antonia Neels; Valeriu Mereacre; Annie K. Powell; Silvio Decurtins
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 3452 - 3459
• a: 16.3222 ± 0.0019 Å
• b: 18.031 ± 0.003 Å
• c: 11.8822 ± 0.0014 Å
• α: 90°
• β: 96.023 ± 0.009°
• γ: 90°
• Cell volume: 3477.7 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1395
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No