Information card for entry 4000290

Structure parameters

• Formula: C7 H4 I1.27 S2 Se4
• Calculated formula: C7 H4 I1.26 S2 Se4
• SMILES: C1=C[Se]C(=C2[Se]C3=C(SCS3)[Se]2)[Se]1.I[I-]I
• Journal of publication: Chemistry of Materials
• Year of publication: 2003
• a: 4.012 ± 0.006 Å
• b: 12.546 ± 0.003 Å
• c: 25.635 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1290 ± 2 ų
• Cell temperature: 296.2 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: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.277
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No