Information card for entry 4315845

Structure parameters

• Formula: C29 H23 Co F10 Fe2 N6 P6
• Calculated formula: C29 H23 Co F10 Fe2 N6 P6
• SMILES: [Co]1234567([cH]8[cH]4[cH]3[cH]2[cH]18)[C]1(=[C]5(P2(F)=NP(F)(F)=NP(F)(F)=N2)[C]6(=[C]71P1(F)=NP(F)(F)=NP(F)(F)=N1)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91
• 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: 11.758 ± 0.002 Å
• b: 16.499 ± 0.003 Å
• c: 18.172 ± 0.004 Å
• α: 90°
• β: 94.498 ± 0.003°
• γ: 90°
• Cell volume: 3514.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0368
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No