Information card for entry 4346150

Structure parameters

• Formula: C18 H22 Fe N6 Se2
• Calculated formula: C18 H22 Fe N6 Se2
• 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: 39.457 ± 0.006 Å
• b: 17.701 ± 0.003 Å
• c: 8.9839 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6274.6 ± 1.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0924
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No