Information card for entry 1520474

Structure parameters

• Formula: C16 H16 Fe N2
• Calculated formula: C16 H16 Fe N2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)/N=C/c1cccn1C
• Title of publication: Ferrocene complex C16H16FeN2
• Authors of publication: Tizzard, Graham J.; Coles, Simon J.; Spencer, John
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2010
• Pages of publication: 1277
• a: 17.3279 ± 0.0002 Å
• b: 7.3648 ± 0.0001 Å
• c: 20.9885 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2678.48 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No