Information card for entry 4321311

Structure parameters

• Formula: C13 H15 F4 Fe N3 O2 P4 S
• Calculated formula: C13 H15 F4 Fe N3 O2 P4 S
• SMILES: FP12OCP(=S)(COP(=N1)(F)N=P(N=2)(F)F)C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]7[cH]8[cH]62
• Title of publication: Syntheses of Novel Exo and Endo Isomers of Ansa-Substituted Fluorophosphazenes and Their Facile Transformations into Spiro Isomers in the Presence of Fluoride Ions
• Authors of publication: K. Muralidharan; N. Dastagiri Reddy; Anil J. Elias
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 3988 - 3994
• a: 9.401 ± 0.005 Å
• b: 14.712 ± 0.002 Å
• c: 29.956 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4143 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No