Information card for entry 7127584

Structure parameters

• Formula: C76 H68 Fe N20 O4 P2
• Calculated formula: C76 H68 Fe N20 O4 P2
• SMILES: [Fe]123(n4nnnc4c4nc(ccc4)c4[n]1c(ccc4)c1nnnn21)n1nnnc1c1nc(ccc1)c1nc(ccc1)c1nnnn31.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.OC.OC.OC.OC
• Title of publication: Slow magnetic relaxation in structurally similar mononuclear 8-coordinate Fe(II) and Fe(III) compounds.
• Authors of publication: Su, Qian-Qian; Yuan, Qiong; Wu, Xiao-Fan; Chen, Si-Huai; Xiang, Jing; Jin, Xin-Xin; Wang, Li-Xin; Wang, Bing-Wu; Gao, Song; Lau, Tai-Chu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 781 - 784
• a: 14.0404 ± 0.0004 Å
• b: 14.6915 ± 0.0004 Å
• c: 19.3746 ± 0.0006 Å
• α: 110.013 ± 0.002°
• β: 103.982 ± 0.002°
• γ: 95.768 ± 0.001°
• Cell volume: 3569.6 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1387
• Residual factor for significantly intense reflections: 0.1127
• Weighted residual factors for significantly intense reflections: 0.3116
• Weighted residual factors for all reflections included in the refinement: 0.3434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No