Information card for entry 7706008

Structure parameters

• Formula: C21 H22 N4 Ni S4
• Calculated formula: C21 H22 N4 Ni S4
• SMILES: C1(=N[N]2[Ni]3([N](N=C(S3)SCc3ccccc3)=C(CC=2C)C)S1)SCc1ccccc1
• Title of publication: Nickel coordination chemistry of bis(dithiocarbazate) Schiff base ligands; metal and ligand centred redox reactions.
• Authors of publication: Bilyj, Jessica K.; Silajew, Nicole V.; Bernhardt, Paul V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 2
• Pages of publication: 612 - 623
• a: 9.0771 ± 0.0002 Å
• b: 9.8592 ± 0.0002 Å
• c: 25.5079 ± 0.0004 Å
• α: 90°
• β: 93.45 ± 0.002°
• γ: 90°
• Cell volume: 2278.64 ± 0.08 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• 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: 0.049
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No