Information card for entry 4000236

Structure parameters

• Formula: C7 H4 I1.22 S4 Se2
• Calculated formula: C7 H4 I1.22 S4 Se2
• SMILES: C1=CSC(=C2[Se]C3=C(SCS3)[Se]2)S1.I[I-]I
• Journal of publication: Chemistry of Materials
• Year of publication: 2003
• a: 3.9645 ± 0.0009 Å
• b: 12.421 ± 0.002 Å
• c: 25.463 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1253 ± 1 ų
• Cell temperature: 298.2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections included in the refinement: 0.0455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.814
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No