Information card for entry 7113312

Structure parameters

• Formula: C89 H104 Cl8 N8 O12 S24
• Calculated formula: C87 H100 Cl4 N8 O12 S24
• SMILES: CCCSC1=C(SCCC)SC(S1)=C1Sc2c(c3C(c4c5c(c(C(c6c7c(c([nH]6)C(c6c8c(c(C(c2[nH]3)(C)C)[nH]6)SC(=C2SC(=C(SCCC)S2)SCCC)S8)(C)C)SC(=C2SC(=C(SCCC)S2)SCCC)S7)(C)C)[nH]4)SC(=C2SC(=C(SCCC)S2)SCCC)S5)(C)C)S1.c1(cc(cc(c1)C(=O)OCCCOC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O.C(Cl)Cl.C(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: 16.645 ± 0.006 Å
• b: 18.555 ± 0.007 Å
• c: 20.012 ± 0.006 Å
• α: 85.987 ± 0.002°
• β: 68.623 ± 0.002°
• γ: 81.231 ± 0.003°
• Cell volume: 5687 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2256
• Residual factor for significantly intense reflections: 0.1385
• Weighted residual factors for significantly intense reflections: 0.3197
• Weighted residual factors for all reflections included in the refinement: 0.3599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No