Information card for entry 7706565

Structure parameters

• Common name: 3(ClO4)-MeOH-153K
• Chemical name: 3(ClO4)-MeOH-153K
• Formula: C47 H42 Cl2 Fe N6 O13
• Calculated formula: C47 H42 Cl2 Fe N6 O13
• SMILES: [Fe]1234([N]5[C@@H](c6ccccc6)COC=5c5[n]1c(ccc5)C1OC[C@@H]([N]2=1)c1ccccc1)[N]1[C@H](c2ccccc2)COC=1c1[n]3c(ccc1)C1OC[C@H]([N]4=1)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC
• Title of publication: Ligand symmetry significantly affects spin crossover behaviour in isomeric [Fe(pybox)₂]²⁺ complexes.
• Authors of publication: Wang, Run-Guo; Meng, Yin-Shan; Gao, Fang-Fang; Gao, Wan-Qing; Liu, Chun-Hua; Li, Anyang; Liu, Tao; Zhu, Yuan-Yuan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 9
• Pages of publication: 3369 - 3378
• a: 13.856 ± 0.003 Å
• b: 18.314 ± 0.004 Å
• c: 17.523 ± 0.004 Å
• α: 90°
• β: 90.47 ± 0.03°
• γ: 90°
• Cell volume: 4446.5 ± 1.7 ų
• Cell temperature: 153.15 K
• Ambient diffraction temperature: 153.15 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: 0.063
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No