Information card for entry 2100433

Structure parameters

• Chemical name: 1,1-bis(tert-butylamino)-3-tert-butylamino,3,5,5-tetrachlorocyclotriphosphazene
• Formula: C16 H40 Cl2 N7 P3
• Calculated formula: C16 H40 Cl2 N7 P3
• SMILES: P1(=NP(=NP(Cl)(Cl)=N1)(NC(C)(C)C)NC(C)(C)C)(NC(C)(C)C)NC(C)(C)C
• 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: 12.5207 ± 0.0002 Å
• b: 16.1282 ± 0.0002 Å
• c: 13.1311 ± 0.0002 Å
• α: 90°
• β: 95.903 ± 0.001°
• γ: 90°
• Cell volume: 2637.59 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No