Information card for entry 7060922

Structure parameters

• Formula: C14 H13 As Fe N2 O
• Calculated formula: C14 H13 As Fe N2 O
• SMILES: [as]1cc(nn1C(=O)C)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]7[cH]6[cH]8[cH]91
• 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: 11.5955 ± 0.0013 Å
• b: 7.3503 ± 0.0008 Å
• c: 15.4894 ± 0.0015 Å
• α: 90°
• β: 92.284 ± 0.004°
• γ: 90°
• Cell volume: 1319.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0613
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No