Information card for entry 4023080

Structure parameters

• Formula: C25 H25 N3 O3 S
• Calculated formula: C25 H25 N3 O3 S
• SMILES: c1ccccc1CC(=O)Nc1cccc2c1[nH]c(c2)C(=O)Nc1ccccc1.CS(C)=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: 9.8982 ± 0.0005 Å
• b: 10.0741 ± 0.0004 Å
• c: 11.599 ± 0.0006 Å
• α: 76.08 ± 0.003°
• β: 88.484 ± 0.002°
• γ: 87.099 ± 0.002°
• Cell volume: 1121.07 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1174
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No