Information card for entry 4315850

Structure parameters

• Formula: C19 H16 F5 Fe N6 P3
• Calculated formula: C19 H16 F5 Fe N6 P3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1n(nnc1P1(F)=NP(F)(F)=NP(F)(F)=N1)Cc1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis and Reactions of Ethynylferrocene-Derived Fluoro- and Chlorocyclotriphosphazenes
• Authors of publication: Karunesh Keshav; Nem Singh; Anil J. Elias
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5753 - 5765
• a: 15.181 ± 0.002 Å
• b: 8.5883 ± 0.0013 Å
• c: 18.934 ± 0.003 Å
• α: 90°
• β: 109.71 ± 0.003°
• γ: 90°
• Cell volume: 2324 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.329
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No