Information card for entry 7706564

Structure parameters

• Common name: 1(PF6)-MeCN-163K
• Chemical name: 1(PF6)-MeCN-163K
• Formula: C56 H53 F12 Fe N11 O4 P2
• Calculated formula: C46 H38 F12 Fe N6 O4 P2
• 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: 37.525 ± 0.008 Å
• b: 12.034 ± 0.002 Å
• c: 23.788 ± 0.005 Å
• α: 90°
• β: 109.13 ± 0.03°
• γ: 90°
• Cell volume: 10149 ± 4 ų
• Cell temperature: 163.15 K
• Ambient diffraction temperature: 163.15 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.2114
• Weighted residual factors for all reflections included in the refinement: 0.219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No