Information card for entry 4307529

Structure parameters

• Formula: C17 H14 B F2 Fe N O
• Calculated formula: C17 H14 B F2 Fe N O
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81[N]1=Cc2ccccc2O[B]1(F)F
• Title of publication: Triferrocenes Built on a C3-Symmetric Ligand Platform: Entry to Redox-Activepseudo-Triphenylenes via Chelation-Driven Stereoselection of Triple Schiff Bases
• Authors of publication: Young-Kwan Lim; Scott Wallace; John C. Bollinger; Xufang Chen; Dongwhan Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1694 - 1703
• a: 6.229 ± 0.003 Å
• b: 14.553 ± 0.008 Å
• c: 15.613 ± 0.008 Å
• α: 90°
• β: 94.481 ± 0.015°
• γ: 90°
• Cell volume: 1411 ± 1.3 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 2 K
• Number of distinct elements: 7
• 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: 0.0397
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No