Information card for entry 7045277

Structure parameters

• Formula: C22 H25 N7 Ni O2 S2
• Calculated formula: C22 H25 N7 Ni O2 S2
• SMILES: CC1C(=O)C(C)=[N]2N=C(S[Ni]32[N]=1N=C(Nc1ccccc1)S3)Nc1ccccc1.C(=O)N(C)C
• Title of publication: Isomerism and reactivity of nickel(ii) acetylacetonate bis(thiosemicarbazone) complexes.
• Authors of publication: Bilyj, Jessica K.; Riley, Mark J.; Bernhardt, Paul V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 6
• Pages of publication: 2018 - 2030
• a: 17.8455 ± 0.0009 Å
• b: 7.4159 ± 0.0006 Å
• c: 36.322 ± 0.002 Å
• α: 90°
• β: 92.341 ± 0.005°
• γ: 90°
• Cell volume: 4802.9 ± 0.5 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.193
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No