Information card for entry 4339508

Structure parameters

• Formula: C60 H38 B2 Fe N18
• Calculated formula: C60 H38 B2 Fe N18
• SMILES: [Fe]1234([n]5c(c(cn5[BH](n5[n]1c(c(c5)C#N)c1ccccc1)n1[n]2cc(C#N)c1c1ccccc1)C#N)c1ccccc1)[n]1c(c(cn1[BH](n1[n]3c(c(c1)C#N)c1ccccc1)n1[n]4cc(C#N)c1c1ccccc1)C#N)c1ccccc1
• Title of publication: Sandwich compounds of cyanotrispyrazolylborates: complexation-induced ligand isomerization.
• Authors of publication: Zhao, Ningfeng; Van Stipdonk, Michael J.; Bauer, Cary; Campana, Charles; Eichhorn, David M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 8662 - 8667
• a: 10.5615 ± 0.0003 Å
• b: 19.6216 ± 0.0008 Å
• c: 28.0887 ± 0.0014 Å
• α: 90°
• β: 99.535 ± 0.003°
• γ: 90°
• Cell volume: 5740.5 ± 0.4 ų
• Cell temperature: 100 ± 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 significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.2719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No