Information card for entry 7044730

Structure parameters

• Formula: C24 H22 B F4 Fe N8 O2
• Calculated formula: C24 H22 B F4 Fe N8 O2
• SMILES: [Fe]1234([N](=Cc5c(c(ccc5)C)O3)Nc3[n]1cccn3)[N](=Cc1c(c(ccc1)C)O4)Nc1[n]2cccn1.[B](F)(F)(F)[F-]
• 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: 9.3037 ± 0.0019 Å
• b: 18.376 ± 0.004 Å
• c: 15.821 ± 0.003 Å
• α: 90°
• β: 105.58 ± 0.03°
• γ: 90°
• Cell volume: 2605.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1074
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.1994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No