Information card for entry 7060919

Structure parameters

• Formula: C12 H11 Fe N2 P
• Calculated formula: C12 H11 Fe N2 P
• SMILES: [Fe]12345678([c]9([cH]1[cH]3[cH]2[cH]49)c1n[nH]pc1)[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: 41.9024 ± 0.001 Å
• b: 10.1534 ± 0.0003 Å
• c: 21.7438 ± 0.0005 Å
• α: 90°
• β: 104.147 ± 0.001°
• γ: 90°
• Cell volume: 8970.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0652
• 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