Information card for entry 7710369

Structure parameters

• Common name: 1-Fe
• Chemical name: 1-Fe
• Formula: C33 H29.5 Cl2 Fe N8.5 O12
• Calculated formula: C33 H29.5 Cl2 Fe N8.5 O12
• SMILES: [Fe]123456([N]7CCOC=7c7[n]1c(ccc7)c1[n]2c(ccc1)C1OCC[N]3=1)[N]1CCOC=1c1[n]4c(ccc1)c1[n]5c(ccc1)C1OCC[N]6=1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Slow magnetic relaxation in mononuclear octa-coordinate Fe(ii) and Co(ii) complexes from a Bpybox ligand
• Authors of publication: Li, Rui-Xia; Sun, Hui-Ying; Liang, Hai-Chao; Yi, Cheng; Yao, Nian-Tao; Meng, Yin-Shan; Xiong, Jin; Liu, Tao; Zhu, Yuan-Yuan
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 25.844 ± 0.003 Å
• b: 8.757 ± 0.0011 Å
• c: 31.467 ± 0.003 Å
• α: 90°
• β: 101.692 ± 0.004°
• γ: 90°
• Cell volume: 6973.7 ± 1.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.0785
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No