Information card for entry 7025247

Structure parameters

• Common name: trans-N3P3Cl2(NHCH2CH2S)2
• Formula: C4 H10 Cl2 N5 P3 S2
• Calculated formula: C4 H10 Cl2 N5 P3 S2
• SMILES: N1P2(SCC1)=NP1(SCCN1)=NP(Cl)(Cl)=N2
• 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: 9.85 ± 0.002 Å
• b: 11.225 ± 0.002 Å
• c: 12.684 ± 0.003 Å
• α: 90°
• β: 100.897 ± 0.003°
• γ: 90°
• Cell volume: 1377.1 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No