Information card for entry 4315848

Structure parameters

• Formula: C19 H16 F5 Fe N6 P3
• Calculated formula: C19 H16 F5 Fe N6 P3
• SMILES: [Fe]12345678([c]9(c%10nnn(c%10P%10(F)=NP(F)(F)=NP(F)(F)=N%10)Cc%10ccccc%10)[cH]1[cH]2[cH]3[cH]49)[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: 7.532 ± 0.003 Å
• b: 11.945 ± 0.004 Å
• c: 14.564 ± 0.005 Å
• α: 108.477 ± 0.005°
• β: 98.823 ± 0.006°
• γ: 103.195 ± 0.006°
• Cell volume: 1173.3 ± 0.7 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: 0.0634
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No