Information card for entry 1553565

Structure parameters

• Formula: C44 H52 N4 S4
• Calculated formula: C44 H52 N4 S4
• SMILES: C1(C2=C3SC(C=C3SC2=C2SC3=CC(SC3=C2C=1CCCCCCCCCCCC)=C(C#N)C#N)=C(C#N)C#N)CCCCCCCCCCCC
• Title of publication: Synthesis of a quinoidal dithieno[2,3-d;2′,3′-d]benzo[2,1-b;3,4-b′]-dithiophene based open-shell singlet biradicaloid
• Authors of publication: Xia, Debin; Keerthi, Ashok; An, Cunbin; Baumgarten, Martin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 18
• a: 9.3265 ± 0.001 Å
• b: 9.7095 ± 0.0009 Å
• c: 23.593 ± 0.002 Å
• α: 78.225 ± 0.008°
• β: 84.998 ± 0.008°
• γ: 75.52 ± 0.008°
• Cell volume: 2023.6 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1924
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.2042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.802
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No