Information card for entry 4315851

Structure parameters

• Formula: C31 H25 Cl4 Fe2 N6 P3
• Calculated formula: C31 H25 Cl4 Fe2 N6 P3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1nnn(c1P1(=NP(Cl)(Cl)=NP(Cl)(Cl)=N1)C#C[c]12[Fe]349%10%11%12%13([cH]1[cH]3[cH]4[cH]29)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)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: 15.187 ± 0.004 Å
• b: 12.902 ± 0.003 Å
• c: 17.846 ± 0.004 Å
• α: 90°
• β: 101.052 ± 0.004°
• γ: 90°
• Cell volume: 3431.9 ± 1.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.32
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No