Information card for entry 4315853

Structure parameters

• Formula: C38 H32 Cl4 Fe2 N9 P3
• Calculated formula: C38 H32 Cl4 Fe2 N9 P3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1nnn(c1P1(=NP(Cl)(Cl)=NP(Cl)(Cl)=N1)c1nnn(c1[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)Cc1ccccc1)Cc1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 9.1867 ± 0.0016 Å
• b: 10.7009 ± 0.0019 Å
• c: 20.921 ± 0.004 Å
• α: 90.512 ± 0.003°
• β: 95.073 ± 0.003°
• γ: 95.919 ± 0.003°
• Cell volume: 2037.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No