Information card for entry 2100430

Structure parameters

• Chemical name: Hexachlorocyclotriphosphazene
• Formula: Cl6 N3 P3
• Calculated formula: Cl6 N3 P3
• SMILES: ClP1(Cl)=NP(Cl)(Cl)=NP(Cl)(Cl)=N1
• Title of publication: Structural investigations of phosphorus–nitrogen compounds. 7. Relationships between physical properties, electron densities, reaction mechanisms and hydrogen-bonding motifs of N~3~P~3~Cl~(6{-~<i>n</i>)}(NHBu^<i>t^</i>)~<i>n~</i> derivatives
• Authors of publication: Bartlett, Stewart W.; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; İbişogundefinedlu, Hanife; Kiliç, Adem; Shaw, Robert A.; Ün, İlker
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: 321 - 329
• a: 13.8572 ± 0.0008 Å
• b: 12.8086 ± 0.0011 Å
• c: 6.0801 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1079.17 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.261
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No