Information card for entry 7117895

Structure parameters

• Formula: C16 H16 N2 S7
• Calculated formula: C16 H16 N2 S7
• Title of publication: Coordination-directed self-assembly of a simple benzothiadiazole-fused tetrathiafulvalene to low-bandgap metallogels.
• Authors of publication: Amacher, Anneliese M.; Puigmartí-Luis, Josep; Geng, Yan; Lebedev, Victor; Laukhin, Vladimir; Krämer, Karl; Hauser, Jürg; Amabilino, David B.; Decurtins, Silvio; Liu, Shi-Xia
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 81
• Pages of publication: 15063 - 15066
• a: 5.1724 ± 0.0001 Å
• b: 11.6911 ± 0.0001 Å
• c: 31.9993 ± 0.0003 Å
• α: 90°
• β: 91.346 ± 0.001°
• γ: 90°
• Cell volume: 1934.5 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No