Information card for entry 4332440

Structure parameters

• Formula: C23 H32 B Fe N12
• Calculated formula: C23 H32 B Fe N12
• SMILES: [Fe]12([n]3n([B](n4[n]1ccc4)(n1[n]2ccc1)n1nccc1)ccc3)(C#N)(C#N)C#N.[N+](CC)(CC)(CC)CC
• Title of publication: AnS= 2 Cyanide-Bridged Trinuclear FeIII2NiIISingle-Molecule Magnet
• Authors of publication: Li, Dongfeng; Clérac, Rodolphe; Parkin, Sean; Wang, Guangbin; Yee, Gordon T.; Holmes, Stephen M.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 14
• Pages of publication: 5251 - 5253
• a: 10.258 ± 0.0002 Å
• b: 15.2386 ± 0.0003 Å
• c: 16.9913 ± 0.0004 Å
• α: 90°
• β: 96.1396 ± 0.0007°
• γ: 90°
• Cell volume: 2640.8 ± 0.1 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No