Information card for entry 4321405

Structure parameters

• Formula: C26 H56 N4 O4 P4 S4
• Calculated formula: C26 H56 N4 O4 P4 S4
• SMILES: P12(N(C(C)(C)C)P(=S)(N1C(C)(C)C)OCC(COP1(N(C(C)(C)C)P(=S)(OCC(CO2)(C)C)N1C(C)(C)C)=S)(C)C)=S
• Title of publication: Synthesis and Structural Characterization of a New Class of Macrocycles Based on a Cyclodiphosphazane Skeleton
• Authors of publication: Praveen Kommana; K. C. Kumara Swamy
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 4384 - 4385
• a: 16.962 ± 0.002 Å
• b: 13.933 ± 0.005 Å
• c: 17.125 ± 0.004 Å
• α: 90°
• β: 93.262 ± 0.015°
• γ: 90°
• Cell volume: 4040.6 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0622
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No