Information card for entry 4321314

Structure parameters

• Formula: C9 H11 F4 N3 O2 P4 S
• Calculated formula: C9 H11 F4 N3 O2 P4 S
• SMILES: FP2(=NP4(OCP(Cc1ccccc1)(=S)COP(=N2)(N=4)F)F)F
• 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: 8.006 Å
• b: 8.685 Å
• c: 13.006 Å
• α: 86.39°
• β: 80.65°
• γ: 70.67°
• Cell volume: 841.977 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: 0.0559
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No