Information card for entry 7713350

Structure parameters

• Formula: C36 H36 Co N6 O2 S2
• Calculated formula: C36 H36 Co N6 O2 S2
• SMILES: [Co]12(Oc3cc(N(CC)CC)ccc3C=[N]1c1sc3ccccc3n1)Oc1cc(N(CC)CC)ccc1C=[N]2c1sc2ccccc2n1
• Title of publication: Kink distortion of the pseudo-<i>S</i>₄ axis in pseudotetrahedral [N₂O₂] bis-chelate cobalt(II) single-ion magnets leads to increased magnetic anisotropy.
• Authors of publication: Lima, Sudhir; Pohle, Maximilian H.; Böhme, Michael; Görls, Helmar; Lohmiller, Thomas; Schnegg, Alexander; Dinda, Rupam; Plass, Winfried
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 13.2378 ± 0.0006 Å
• b: 11.4015 ± 0.0005 Å
• c: 21.397 ± 0.0009 Å
• α: 90°
• β: 92.19 ± 0.002°
• γ: 90°
• Cell volume: 3227.1 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.1036
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No