Information card for entry 7036967

Structure parameters

• Formula: C16 H24 B2 Fe N6
• Calculated formula: C16 H24 B2 Fe N6
• SMILES: [BH3]C#[N][Fe]123([NH](Cc4cccc[n]14)CC[NH]3Cc1cccc[n]21)[N]#C[BH3]
• Title of publication: In air a spin crossover active iron(ii) complex of amine/NCBH3(-) ligands is converted to a low spin complex of imine/CN(-) ligands.
• Authors of publication: Zhou, Jian; Zhu, Bo-Wen; Luan, Jie; Liu, Zhan; Fang, Jing-Kun; Bao, Xin; Peng, Guo; Tucek, Jiri; Bao, Song-Song; Zheng, Li-Min
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 47
• Pages of publication: 20551 - 20561
• a: 14.3553 ± 0.0008 Å
• b: 15.2389 ± 0.0011 Å
• c: 8.8543 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1937 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0591
• 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