Information card for entry 4074821

Structure parameters

• Formula: C33 H33 Fe3 N
• Calculated formula: C33 H33 Fe3 N
• SMILES: N(C[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)(C[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)C[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: A Simple Method Based on NMR Spectroscopy and Ultramicroelectrode Voltammetry for the Determination of the Number of Electrons in Faradaic Processes
• Authors of publication: Sun, Hao; Chen, Weizhong; Kaifer, Angel E.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 1828
• a: 10.2333 ± 0.0006 Å
• b: 10.0512 ± 0.0006 Å
• c: 26.7733 ± 0.0016 Å
• α: 90°
• β: 99.833 ± 0.001°
• γ: 90°
• Cell volume: 2713.4 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No