Information card for entry 4023077

Structure parameters

• Formula: C24 H24 N4 O3 S
• Calculated formula: C24 H24 N4 O3 S
• SMILES: O=C(Nc1ccccc1)Nc1cccc2c1[nH]c(c2)C(=O)Nc1ccccc1.S(=O)(C)C
• 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: 8.3464 ± 0.0003 Å
• b: 10.5112 ± 0.0003 Å
• c: 13.0482 ± 0.0004 Å
• α: 76.453 ± 0.002°
• β: 85.668 ± 0.002°
• γ: 84.522 ± 0.002°
• Cell volume: 1106.12 ± 0.06 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: 0.0728
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No