Information card for entry 4307488

Structure parameters

• Formula: C31 H28.5 Cl2 Fe N9.5 O8
• Calculated formula: C30 H24 Cl2 Fe N9 O8
• SMILES: c1[nH]cc2C=[N]3c4cccc5c4[n]([Fe]463([n]12)[n]1c[nH]cc1C=[N]4c1cccc2ccc([n]6c12)C)c(cc5)C.N#CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Two-Dimensional Iron(II) Spin Crossover Complex Constructed of Bifurcated NH...O-Hydrogen Bonds and π-π Interactions: [FeII(HLH,Me)2](ClO4)2.1.5MeCN (HLH,Me= Imidazol-4-yl-methylidene-8-amino-2-methylquinoline)
• Authors of publication: Hiroaki Hagiwara; Shingo Hashimoto; Naohide Matsumoto; Seiichiro Iijima
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3136 - 3143
• a: 19.733 ± 0.008 Å
• b: 12.901 ± 0.005 Å
• c: 17.025 ± 0.006 Å
• α: 90°
• β: 121.261 ± 0.015°
• γ: 90°
• Cell volume: 3705 ± 3 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No