Information card for entry 7127585

Structure parameters

• Formula: C49 H36 Fe N20 O P
• Calculated formula: C49 H36 Fe N20 O P
• SMILES: [Fe]123456(n7nnnc7c7[n]1c(ccc7)c1[n]2c(ccc1)c1nnnn31)n1nnnc1c1[n]4c(ccc1)c1[n]5c(ccc1)c1nnnn61.OC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 19.6724 ± 0.0007 Å
• b: 7.939 ± 0.0002 Å
• c: 30.9185 ± 0.001 Å
• α: 90°
• β: 94.775 ± 0.003°
• γ: 90°
• Cell volume: 4812.1 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0911
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 0.665
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No