Information card for entry 7044731

Structure parameters

• Formula: C24 H22 Cl Fe N8 O6
• Calculated formula: C24 H22 Cl Fe N8 O6
• SMILES: [Fe]1234([n]5c(N[N]1=Cc1c(c(ccc1)C)O3)nccc5)[N](=Cc1c(c(C)ccc1)O4)Nc1[n]2cccn1.Cl(=O)(=O)(=O)[O-]
• 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: 9.2382 ± 0.0002 Å
• b: 18.0876 ± 0.0004 Å
• c: 15.787 ± 0.0005 Å
• α: 90°
• β: 104.325 ± 0.003°
• γ: 90°
• Cell volume: 2555.94 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0929
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.2317
• Weighted residual factors for all reflections included in the refinement: 0.2386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No