Information card for entry 2100431

Structure parameters

• Chemical name: 1-tert-butylamino-1,3,3,5,5-pentachlorocyclotriphosphazatriene
• Formula: C4 H10 Cl5 N4 P3
• Calculated formula: C4 H10 Cl5 N4 P3
• SMILES: C(C)(C)(C)NP1(=NP(=NP(=N1)(Cl)Cl)(Cl)Cl)Cl
• 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: 13.8045 ± 0.0014 Å
• b: 10.7964 ± 0.0016 Å
• c: 20.7719 ± 0.0012 Å
• α: 90°
• β: 104.132 ± 0.007°
• γ: 90°
• Cell volume: 3002.1 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No