Information card for entry 4350055

Structure parameters

• Formula: C30 H30 Fe N6 Se2
• Calculated formula: C30 H30 Fe N6 Se2
• SMILES: c1cccc2C[N]3(CC[N]4([Fe]3([n]12)(N=C=[Se])([n]1ccccc1C4)N=C=[Se])Cc1ccccc1)Cc1ccccc1
• Title of publication: Investigation of SCO property‒structural relationships in a family of mononuclear Fe(ii) complexes
• Authors of publication: Chen, Xiu-Qin; Cai, You-De; Ye, Yi-Shan; Tong, Ming-Liang; Bao, Xin
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 2194
• a: 9.1025 ± 0.0006 Å
• b: 17.8172 ± 0.0013 Å
• c: 17.8861 ± 0.0012 Å
• α: 90°
• β: 92.747 ± 0.003°
• γ: 90°
• Cell volume: 2897.5 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No