Information card for entry 4311304

Structure parameters

• Formula: C22 H30 B3 F12 Fe N12 O2
• Calculated formula: C22 H30 B3 F12 Fe N12 O2
• SMILES: [Fe]12345[N](CCN(CC[N]2=Cc2[n]3c[nH]c2)CC[N]4=Cc2[n]5c[nH]c2)=Cc2[n]1c[nH]c2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O=Cc1nc[nH]c1.O
• Title of publication: Supramolecular Spin-Crossover Iron Complexes Based on Imidazole-Imidazolate Hydrogen Bonds
• Authors of publication: Yukinari Sunatsuki; Hiromi Ohta; Masaaki Kojima; Yuichi Ikuta; Yoshiyuki Goto; Naohide Matsumoto; Seiichiro Iijima; Haruo Akashi; Sumio Kaizaki; Françoise Dahan; Jean-Pierre Tuchagues
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4154 - 4171
• a: 37.619 ± 0.004 Å
• b: 12.1091 ± 0.0009 Å
• c: 13.995 ± 0.001 Å
• α: 90°
• β: 92.48 ± 0.002°
• γ: 90°
• Cell volume: 6369.2 ± 0.9 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 7
• 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: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.662
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No