Information card for entry 1508803

Structure parameters

• Formula: C30 H31 N7 O8 S
• Calculated formula: C30 H31 N7 O8 S
• SMILES: C1(=O)COc2cccc(c2NC(=S)c2ccc(cc2)N(=O)=O)OCC(=O)NCCCNC(=O)c2cccc(C(=O)NCCCN1)n2
• Title of publication: "Unclosed cryptands": a point of departure for developing potent neutral anion receptors.
• Authors of publication: Dąbrowa, Kajetan; Pawlak, Marcin; Duszewski, Piotr; Jurczak, Janusz
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6298 - 6301
• a: 24.763 ± 0.002 Å
• b: 10.2635 ± 0.0007 Å
• c: 25.5165 ± 0.0017 Å
• α: 90°
• β: 105.321 ± 0.01°
• γ: 90°
• Cell volume: 6254.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No