Information card for entry 1505645

Structure parameters

• Formula: C48 H58 N2 S14
• Calculated formula: C48 H58 N2 S14
• SMILES: S1c2c3[nH]c(c2SC1=C1SC(=C(S1)SCCC)SCCC)C(C)(C)c1sc(cc1)C(c1[nH]c(c2SC(Sc12)=C1SC(=C(S1)SCCC)SCCC)C(C)(C)c1sc(C3(C)C)cc1)(C)C
• Title of publication: Bis(tetrathiafulvalene)-calix[2]pyrrole[2]- thiophene and its complexation with TCNQ.
• Authors of publication: Poulsen, Thomas; Nielsen, Kent A.; Bond, Andrew D.; Jeppesen, Jan O.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 26
• Pages of publication: 5485 - 5488
• a: 18.9835 ± 0.0005 Å
• b: 9.6994 ± 0.0003 Å
• c: 15.3657 ± 0.0004 Å
• α: 90°
• β: 113.592 ± 0.001°
• γ: 90°
• Cell volume: 2592.79 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No