Information card for entry 4315852

Structure parameters

• Formula: C42 H40 Cl4 Fe2 N9 O2 P3
• Calculated formula: C42 H40 Cl4 Fe2 N9 O2 P3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1nnn(c1P1(=NP(Cl)(Cl)=NP(Cl)(Cl)=N1)c1n(nnc1[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)Cc1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81.O=C(OCC)C
• 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: 12.1626 ± 0.0014 Å
• b: 12.9545 ± 0.0015 Å
• c: 15.2079 ± 0.0018 Å
• α: 84.723 ± 0.002°
• β: 83.885 ± 0.002°
• γ: 76.853 ± 0.002°
• Cell volume: 2314.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No