Information card for entry 7025245

Structure parameters

• Common name: N3P3Cl4(NHCH2CH2S)
• Chemical name: N3P3Cl4(NHCH2CH2S)
• Formula: C2 H5 Cl4 N4 P3 S
• Calculated formula: C2 H5 Cl4 N4 P3 S
• SMILES: C1CNP2(=NP(Cl)(Cl)=NP(Cl)(Cl)=N2)S1
• Title of publication: Synthesis and optical properties of sulfur-containing monomers and cyclomatrix polyphosphazenes.
• Authors of publication: Fushimi, Toshiki; Allcock, Harry R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 22
• Pages of publication: 5349 - 5355
• a: 14.2552 ± 0.0013 Å
• b: 6.0436 ± 0.0006 Å
• c: 15.5469 ± 0.0014 Å
• α: 90°
• β: 113.376 ± 0.002°
• γ: 90°
• Cell volume: 1229.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0842
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No