Information card for entry 7050459

Structure parameters

• Formula: C47 H64 I K N6 O9 S2
• Calculated formula: C47 H64 I K N6 O9 S2
• SMILES: [I-].[K+].S=C(Nc1ccc2N(CCOCCOCCOCCN(c3c(OCCOCCOCCOCCOc2c1)cc(NC(=S)Nc1ccccc1)cc3)C)C)Nc1ccccc1.O=C(C)C
• Title of publication: Chirality induction in a dibenzo-30-crown-10 congener promoted by an ion-pair coordinated self-assembly
• Authors of publication: Tozawa, Tomokazu; Tachikawa, Tatsuya; Tokita, Sumio; Kubo, Yuji
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 2
• Pages of publication: 221
• a: 13.117 ± 0.002 Å
• b: 16.848 ± 0.003 Å
• c: 13.008 ± 0.006 Å
• α: 112.21 ± 0.02°
• β: 95.65 ± 0.02°
• γ: 83.44 ± 0.01°
• Cell volume: 2639.2 ± 1.4 ų
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.204
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for all reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.03
• Goodness-of-fit parameter for all reflections: 2.513
• Goodness-of-fit parameter for significantly intense reflections: 2.311
• Goodness-of-fit parameter for all reflections included in the refinement: 2.311
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No