Information card for entry 4312497

Structure parameters

• Formula: C26 H30 F2 Fe2 N3 O4 P5 S2
• Calculated formula: C26 H30 F2 Fe2 N3 O4 P5 S2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CP1(=S)CO[P@@]2(F)=NP3(OCP(=S)(CO3)C[c]34[cH]9[Fe]%10%11%12%13%14%153([cH]4[cH]%10[cH]9%11)[cH]3[cH]%15[cH]%14[cH]%13[cH]%123)=N[P@@](F)(OC1)=N2)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Preparation of the First Examples of Ansa-Spiro Substituted Fluorophosphazenes and Their Structural Studies: Analysis of C-H...F-P Weak Interactions in Substituted Fluorophosphazenes
• Authors of publication: K. Muralidharan; Anil J. Elias
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 7535 - 7543
• a: 21.238 ± 0.005 Å
• b: 13.301 ± 0.005 Å
• c: 23.594 ± 0.005 Å
• α: 90 ± 0.005°
• β: 91.801 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 6662 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1367
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No