Information card for entry 7213319

Structure parameters

• Formula: C28 H25 N3
• Calculated formula: C28 H25 N3
• SMILES: C(c1cn(C)c2ccccc12)(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12
• Title of publication: Synthesis of novel 1-methylindole trimer and tetramer under Friedel‒Crafts reaction conditions and determination of their structures by X-ray crystallography
• Authors of publication: Mahato, Shashi B.; Garai, Subhadra; Weber, Manuela; Luger, Peter
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 16
• Pages of publication: 2767
• a: 9.527 ± 0.002 Å
• b: 12.367 ± 0.005 Å
• c: 18.594 ± 0.007 Å
• α: 90 ± 0.03°
• β: 90 ± 0.03°
• γ: 90 ± 0.02°
• Cell volume: 2190.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P 21 a b
• Hall space group symbol: P -2b 2a
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No