Information card for entry 7707047

Structure parameters

• Formula: C46 H36 Fe N12 O6 P
• Calculated formula: C46 H36 Fe N12 O6 P
• Title of publication: High temperature anionic Fe(III) spin crossover behavior in a mixed-valence Fe(II)/Fe(III) complex.
• Authors of publication: Ouyang, Zhi-Jian; Mo, Xiao-Ying; Ye, Jia-Qi; Yu, Xiao-Xuan; Huang, Shu-Yuan; Liu, Xiao-Ling; Chen, Wen-Bin; Gao, Song; Dong, Wen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 17
• Pages of publication: 5960 - 5967
• a: 12.8708 ± 0.0003 Å
• b: 13.1238 ± 0.0003 Å
• c: 15.2393 ± 0.0004 Å
• α: 107.87 ± 0.002°
• β: 112.612 ± 0.002°
• γ: 100.095 ± 0.002°
• Cell volume: 2131.9 ± 0.11 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No