Information card for entry 4023079

Structure parameters

• Formula: C68 H100 N6 O5 S
• Calculated formula: C68 H100 N6 O5 S
• SMILES: c1ccccc1NC(=S)Nc1cccc2c1[nH]c(c2)C(=O)Nc1ccccc1.C(=O)(c1ccccc1)[O-].C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C(=O)(c1ccccc1)[O-]
• Title of publication: 2,7-Functionalized Indoles as Receptors for Anions
• Authors of publication: Gareth W. Bates; Triyanti; Mark E. Light; Markus Albrecht; Philip A. Gale
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8921 - 8927
• a: 8.5044 ± 0.0002 Å
• b: 12.4661 ± 0.0004 Å
• c: 16.052 ± 0.0005 Å
• α: 91.946 ± 0.001°
• β: 99.404 ± 0.002°
• γ: 109.096 ± 0.002°
• Cell volume: 1579.53 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No