Information card for entry 7113311

Structure parameters

• Formula: C85.5 H95.5 Cl4.5 N8 O12 S24
• Calculated formula: C85.5 H95.5 Cl4.5 N8 O12 S24
• SMILES: c1c(cc(cc1N(=O)=O)C(=O)OCCOC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O.C1(SC(=C(SCCC)S1)SCCC)=C1Sc2c3C(c4c5c(c([nH]4)C(c4c6c(c(C(c7c8c(c(C(C)(C)c(c2S1)[nH]3)[nH]7)SC(=C1SC(=C(SCCC)S1)SCCC)S8)(C)C)[nH]4)SC(=C1SC(=C(SCCC)S1)SCCC)S6)(C)C)SC(=C1SC(=C(SCCC)S1)SCCC)S5)(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Use of solvent to regulate the degree of polymerisation in weakly associated supramolecular oligomers
• Authors of publication: Steffen Bahring; Dong Sub Kim; Troels Duedal; Vincent M. Lynch; Kent A. Nielsen; Jan O. Jeppesen; Jonathan L. Sessler
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5497
• a: 21.397 ± 0.006 Å
• b: 22.344 ± 0.006 Å
• c: 22.907 ± 0.006 Å
• α: 78.315 ± 0.007°
• β: 84.749 ± 0.006°
• γ: 79.607 ± 0.006°
• Cell volume: 10532 ± 5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3141
• Residual factor for significantly intense reflections: 0.1478
• Weighted residual factors for significantly intense reflections: 0.2394
• Weighted residual factors for all reflections included in the refinement: 0.3375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No