Information card for entry 7715153

Structure parameters

• Formula: C44 H34 Cl2 Co N6 O10
• Calculated formula: C44 H34 Cl2 Co N6 O10
• SMILES: [Co]1234([n]5c(c6[n]1cccc6)cc(c1ccc(OC)cc1)cc5c1[n]3cccc1)[n]1c(c3[n]4cccc3)cc(cc1c1[n]2cccc1)c1ccc(OC)cc1.Cl(=O)(=O)(=O)[O-].[O-]Cl(=O)(=O)=O
• Title of publication: Solvation/desolvation induced reversible distortion change and switching between spin crossover and single molecular magnet behaviour in a cobalt(II) complex.
• Authors of publication: Zenno, Hikaru; Sekine, Yoshihiro; Zhang, Zhongyue; Hayami, Shinya
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 5861 - 5870
• a: 17.9555 ± 0.0015 Å
• b: 15.5934 ± 0.0011 Å
• c: 16.1013 ± 0.0013 Å
• α: 90°
• β: 110.289 ± 0.009°
• γ: 90°
• Cell volume: 4228.5 ± 0.6 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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: 0.1723
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.2106
• Weighted residual factors for all reflections included in the refinement: 0.254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No