Information card for entry 4301691

Structure parameters

• Formula: C68 H72 N6 Na2 O4 P4 Se4
• Calculated formula: C68 H72 N6 Na2 O4 P4 Se4
• SMILES: [Na]12([O]3CCCC3)([O]3CCCC3)[Se]=P(c3ccccc3)(c3ccccc3)c3c(P(=[Se])(c4ccccc4)c4ccccc4)nn([n]13)[Na]1([O]3CCCC3)([O]3CCCC3)[Se]=P(c3ccccc3)(c3ccccc3)c3c(P(=[Se])(c4ccccc4)c4ccccc4)nn2[n]13
• 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: 10.552 ± 0.002 Å
• b: 13.014 ± 0.003 Å
• c: 13.042 ± 0.002 Å
• α: 75.75 ± 0.02°
• β: 83.16 ± 0.02°
• γ: 78.23 ± 0.03°
• Cell volume: 1694.9 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No