Information card for entry 7153011

Structure parameters

• Formula: C40 H36 N2 S6
• Calculated formula: C40 H36 N2 S6
• SMILES: c1ccccc1c1ccc(cc1)c1c2c(c(c3ccc(cc3)c3ccccc3)nn1)SC(=C1SC(=C(S1)SCCCC)SCCCC)S2
• Title of publication: Synthesis and properties of T-shaped organic conjugates based on 3,6-diarylpyridazine-fused tetrathiafulvalene.
• Authors of publication: Zheng, Ningjuan; Li, Hongda; Sun, Guangyan; Zhong, Keli; Yin, Bingzhu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 31
• Pages of publication: 5100 - 5108
• a: 9.0851 ± 0.0018 Å
• b: 13.86 ± 0.003 Å
• c: 16.244 ± 0.003 Å
• α: 105.68 ± 0.03°
• β: 106.12 ± 0.03°
• γ: 99.11 ± 0.03°
• Cell volume: 1830.7 ± 0.9 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3287
• Residual factor for significantly intense reflections: 0.1892
• Weighted residual factors for significantly intense reflections: 0.5106
• Weighted residual factors for all reflections included in the refinement: 0.553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.424
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No