Information card for entry 4307765

Structure parameters

• Formula: C31 H48 B Fe N12
• Calculated formula: C31 H48 B Fe N12
• SMILES: [Fe]12([n]3n([B](n4[n]1ccc4)(n1[n]2ccc1)n1nccc1)ccc3)(C#N)(C#N)C#N.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Cyano-Bridged FeIII2CuII3 and FeIII4NiII4 Complexes: Syntheses, Structures, and Magnetic Properties
• Authors of publication: Zhi-Guo Gu; Wei Liu; Qiao-Fang Yang; Xin-Hui Zhou; Jing-Lin Zuo; Xiao-Zeng You
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3236 - 3244
• a: 14.7644 ± 0.0002 Å
• b: 18.0753 ± 0.0002 Å
• c: 26.8753 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7172.24 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No