Information card for entry 7119559

Structure parameters

• Formula: C30 H32 N6 O10 S2
• Calculated formula: C30 H32 N6 O10 S2
• SMILES: S(=O)(C)C.S(=O)(C)C.O=C(NCc1ccc(nc1)c1ncc(CNC(=O)c2ccc(N(=O)=O)cc2)cc1)c1ccc(N(=O)=O)cc1.O.O
• Title of publication: Ion-pair coordination driven stimuli-responsive one-dimensional supramolecular helicate.
• Authors of publication: Naskar, Sourenjit; Dalal, Chumki; Ghosh, Pradyut
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 2487 - 2490
• a: 4.5331 ± 0.0017 Å
• b: 17.68 ± 0.007 Å
• c: 20.869 ± 0.008 Å
• α: 80.469 ± 0.008°
• β: 86.916 ± 0.009°
• γ: 86.498 ± 0.009°
• Cell volume: 1644.8 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1721
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.2406
• Weighted residual factors for all reflections included in the refinement: 0.3186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No