Information card for entry 4350053

Structure parameters

• Formula: C30 H36 B2 Fe N6
• Calculated formula: C30 H36 B2 Fe N6
• SMILES: [BH3]C#[N][Fe]123([n]4ccccc4C[N]1(CC[N]3(Cc1cccc[n]21)Cc1ccccc1)Cc1ccccc1)[N]#C[BH3]
• 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: 9.0702 ± 0.0008 Å
• b: 17.6164 ± 0.0014 Å
• c: 17.5397 ± 0.0015 Å
• α: 90°
• β: 95.001 ± 0.003°
• γ: 90°
• Cell volume: 2791.9 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123.15 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: 0.0459
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No