Information card for entry 7706562

Structure parameters

• Common name: 1(BPh4)-MeCN-163K
• Chemical name: 1(BPh4)-MeCN-163K
• Formula: C100 H91 B2 Fe N7 O5
• Calculated formula: C94 H78 B2 Fe N6 O4
• 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: 14.263 ± 0.003 Å
• b: 38.29 ± 0.008 Å
• c: 15.471 ± 0.003 Å
• α: 90°
• β: 104.04 ± 0.03°
• γ: 90°
• Cell volume: 8197 ± 3 ų
• Cell temperature: 163.15 K
• Ambient diffraction temperature: 163.15 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: 0.088
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No