Information card for entry 7151581

Structure parameters

• Formula: C8 H2 Cl I N2 S2 Se2
• Calculated formula: C8 H2 Cl I N2 S2 Se2
• SMILES: c12[Se]C([Se]c2nccn1)=C1SC(=C(Cl)S1)I
• Title of publication: Synthesis and properties of hetero-halogenated TTFsElectronic supplementary information (ESI) available: experimental details. See http://www.rsc.org/suppdata/ob/b3/b310822h/
• Authors of publication: Suizu, Rie; Imakubo, Tatsuro
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 21
• Pages of publication: 3629
• a: 6.7584 ± 0.0015 Å
• b: 4.0939 ± 0.0009 Å
• c: 22.946 ± 0.005 Å
• α: 90°
• β: 97.097 ± 0.004°
• γ: 90°
• Cell volume: 630 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No