Information card for entry 4346149

Structure parameters

• Formula: C18 H22 Fe N6 Se2
• Calculated formula: C18 H22 Fe N6 Se2
• SMILES: c1cccc2C[N]3(C)CC[N]4(Cc5cccc[n]5[Fe]34([n]12)(N=C=[Se])N=C=[Se])C
• Title of publication: Polymorphism-Dependent Spin-Crossover: Hysteretic Two-Step Spin Transition with an Ordered [HS-HS-LS] Intermediate Phase.
• Authors of publication: Luan, Jie; Zhou, Jian; Liu, Zhan; Zhu, Bowen; Wang, Huisi; Bao, Xin; Liu, Wei; Tong, Ming-Liang; Peng, Guo; Peng, Haonan; Salmon, Lionel; Bousseksou, Azzedine
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 5145 - 5147
• a: 13.2 ± 0.0019 Å
• b: 17.8552 ± 0.0019 Å
• c: 9.0813 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2140.4 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0841
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No