Information card for entry 7060924

Structure parameters

• Formula: C14 H16 Fe N2 O
• Calculated formula: C14 H16 Fe N2 O
• SMILES: [Fe]12345678([c]9([cH]1[cH]3[cH]2[cH]49)C(=N\NC(=O)C)\C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis and properties of 1,2,3-diazapnictol-5-yl substituted ferrocenes
• Authors of publication: Kozáček, Pavel; Dostál, Libor; Hejda, Martin; Mikysek, Tomáš; R°užička, Aleš; Erben, Milan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 38
• Pages of publication: 18171 - 18182
• a: 9.7872 ± 0.0005 Å
• b: 12.8584 ± 0.0005 Å
• c: 20.2069 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2543 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No