Information card for entry 4301690

Structure parameters

• Formula: C68 H72 N6 Na2 O4 P4 S4
• Calculated formula: C68 H72 N6 Na2 O4 P4 S4
• SMILES: [O]1([Na]23([S]=P(c4[n]2n(nc4P(=S)(c2ccccc2)c2ccccc2)[Na]2([O]4CCCC4)([S]=P(c4[n]2n3nc4P(=S)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[O]2CCCC2)(c2ccccc2)c2ccccc2)[O]2CCCC2)CCCC1
• Title of publication: Structural Variety of Alkali Metal Compounds Containing P-E-M (E = S, Se; M = Li, Na, K) Units Derived from Nitrogen Rich Heterocycles
• Authors of publication: Jhon A. Balanta-Díaz; Mónica Moya-Cabrera; Vojtech Jancik; Leslie W. Pineda-Cedeño; Rubén A. Toscano; Raymundo Cea-Olivares
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2518 - 2525
• a: 10.577 ± 0.002 Å
• b: 12.779 ± 0.002 Å
• c: 12.988 ± 0.003 Å
• α: 75.46 ± 0.02°
• β: 78.2 ± 0.03°
• γ: 82.76 ± 0.02°
• Cell volume: 1658.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No