Information card for entry 7036969

Structure parameters

• Formula: C16 H20 Fe N6 O3
• Calculated formula: C16 H20 Fe N6 O3
• SMILES: c1cccc2C=[N]3C=C[NH]4Cc5cccc[n]5[Fe]34(C#N)(C#N)[n]12.O.O.O
• 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: 7.3852 ± 0.0012 Å
• b: 11.0858 ± 0.0018 Å
• c: 11.912 ± 0.002 Å
• α: 105.378 ± 0.002°
• β: 91.266 ± 0.003°
• γ: 101.044 ± 0.003°
• Cell volume: 920.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0407
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0963
• 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