Information card for entry 1512963

Structure parameters

• Formula: C8 H16 Ba N6 O2 S2
• Calculated formula: C8 H16 Ba N6 O2 S2
• SMILES: c1[n-]cnn1.[Ba]([O]=S(C)C)[O]=S(C)C.c1[n-]cnn1
• Title of publication: 1,2,4-Triazolato barium complex: The layered polymeric planar structure with an nu2-nu2,nu1 bridging coordination
• Authors of publication: Wenjun Zheng; Dongming Yang
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 396
• Pages of publication: 21 - 24
• a: 10.9446 ± 0.0018 Å
• b: 13.11 ± 0.002 Å
• c: 10.945 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1570.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0169
• Weighted residual factors for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No