Information card for entry 1504022

Structure parameters

• Formula: C57 H59 N3 O3 S6
• Calculated formula: C57 H59 N3 O3 S6
• SMILES: C1(SC(=C(S1)SCCC)SCCC)=C1Sc2c(S1)cc1c(c2)nc2n1c(=O)c1c3c2ccc2c3c(cc1)c1c3c2ccc2c3c(cc1)C(=O)N(C2=O)C(CCCCCCCC)CCCCCCCC
• Title of publication: A compactly fused pi-conjugated tetrathiafulvalene-perylenediimide donor-acceptor dyad.
• Authors of publication: Jaggi, Michael; Blum, Carmen; Dupont, Nathalie; Grilj, Jakob; Liu, Shi-Xia; Hauser, Jürg; Hauser, Andreas; Decurtins, Silvio
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 14
• Pages of publication: 3096 - 3099
• a: 9.4516 ± 0.0002 Å
• b: 11.37 ± 0.0002 Å
• c: 24.6642 ± 0.0005 Å
• α: 86.345 ± 0.001°
• β: 84.729 ± 0.001°
• γ: 81.128 ± 0.001°
• Cell volume: 2604.43 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1222
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1821
• Weighted residual factors for all reflections included in the refinement: 0.2137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No