Information card for entry 4023076

Structure parameters

• Formula: C92 H146 Cl3 N11 O5
• Calculated formula: C92 H146 Cl3 N11 O5
• SMILES: O=C(Nc1ccccc1)Nc1cccc2c1[nH]c(c2)C(=O)Nc1ccccc1.O=C(Nc1ccccc1)Nc1cccc2c1[nH]c(C(=O)Nc1ccccc1)c2.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O.[Cl-].[Cl-].[Cl-]
• 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: 8.2521 ± 0.0002 Å
• b: 26.0932 ± 0.001 Å
• c: 42.7518 ± 0.0015 Å
• α: 90°
• β: 92.152 ± 0.002°
• γ: 90°
• Cell volume: 9199 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1833
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.2441
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No