Information card for entry 7044729

Structure parameters

• Formula: C25 H25 Cl Fe N8 O3
• Calculated formula: C25 H25 Cl Fe N8 O3
• SMILES: [Fe]1234([n]5c(N[N]1=Cc1c(c(ccc1)C)O3)nccc5)[n]1c(N[N]2=Cc2c(c(ccc2)C)O4)nccc1.[Cl-].CO
• Title of publication: Iron(III) complexes of 2-methyl-6-(pyrimidin-2-yl-hydrazonomethyl)-phenol as spin-crossover molecular materials
• Authors of publication: Yuan, Juan; Liu, Mei-Jiao; Liu, Cai-Ming; Kou, Hui-Zhong
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• a: 9.922 ± 0.005 Å
• b: 11.751 ± 0.006 Å
• c: 11.994 ± 0.006 Å
• α: 93.148 ± 0.008°
• β: 97.862 ± 0.009°
• γ: 105.387 ± 0.008°
• Cell volume: 1329.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1927
• Residual factor for significantly intense reflections: 0.1124
• Weighted residual factors for significantly intense reflections: 0.2726
• Weighted residual factors for all reflections included in the refinement: 0.3647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No