Information card for entry 7060921

Structure parameters

• Formula: C14 H12 Fe N4 P2
• Calculated formula: C14 H12 Fe N4 P2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1n[nH]pc1)[c]1([cH]5[cH]6[cH]7[cH]81)c1n[nH]pc1
• 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: 9.7557 ± 0.0004 Å
• b: 12.9751 ± 0.0005 Å
• c: 13.2097 ± 0.0006 Å
• α: 65.892 ± 0.002°
• β: 70.324 ± 0.002°
• γ: 72.391 ± 0.002°
• Cell volume: 1410.41 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No