Information card for entry 7714964

Structure parameters

• Formula: C28 H21 Cl N6 Ni O2 S
• Calculated formula: C28 H21 Cl N6 Ni O2 S
• SMILES: [Ni]12(Cl)([n]3c4c(ccc3c3[n]1c1c(cccc1)cc3)cccc4)N(S(=O)(=O)c1ccc(N)cc1)c1[n]2cccn1
• Title of publication: Spin canting and slow magnetic relaxation in mononuclear cobalt(II) sulfadiazine ternary complexes.
• Authors of publication: Villa-Pérez, Cristian; Zabala-Lekuona, Andoni; Vitorica-Yrezabal, Iñigo J; Seco, José Manuel; Cepeda, Javier; Echeverría, Gustavo Alberto; Soria, Delia Beatriz
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 3254 - 3266
• a: 9.1866 ± 0.0003 Å
• b: 28.6498 ± 0.001 Å
• c: 10.0473 ± 0.0004 Å
• α: 90°
• β: 99.955 ± 0.004°
• γ: 90°
• Cell volume: 2604.58 ± 0.17 ų
• Cell temperature: 232 ± 80 K
• Ambient diffraction temperature: 232 ± 80 K
• Number of distinct elements: 7
• 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: 0.081
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No