Information card for entry 7710281

Structure parameters

• Formula: C45 H49 Cl2 Fe N2
• Calculated formula: C45 H49 Cl2 Fe N2
• SMILES: C1(=C(C(c2ccccc2)=[N](c2c(cccc2C(C)C)C(C)C)[Fe](Cl)(Cl)N1c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1ccccc1
• Title of publication: Slow magnetic relaxation in a trigonal-planar mononuclear Fe(ii) complex
• Authors of publication: Li, Yuzhu; Xi, Jing; Ferrando-Soria, Jesús; Zhang, Yi-Quan; Wang, Wenyuan; Song, You; Guo, Yan; Pardo, Emilio; Liu, Xiangyu
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 12.604 ± 0.002 Å
• b: 16.344 ± 0.003 Å
• c: 20.239 ± 0.004 Å
• α: 94.765 ± 0.007°
• β: 92.058 ± 0.006°
• γ: 109.136 ± 0.006°
• Cell volume: 3916.4 ± 1.2 ų
• Cell temperature: 153.15 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No