Information card for entry 4116419

Structure parameters

• Formula: C32 H44 I K N4 O4
• Calculated formula: C32 H44 I K N4 O4
• SMILES: c12ccccc1[nH]cc2CCN1([K]23456)CC[O]2CC[O]3CC[N]4(CCc2c3ccccc3[nH]c2)CC[O]5CC[O]6CC1.[I-]
• Title of publication: Solution- and Solid-State Evidence for Alkali Metal Cation-π Interactions with Indole, the Side Chain of Tryptophan
• Authors of publication: Stephen L. De Wall; Eric S. Meadows; Leonard J. Barbour; George W. Gokel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 5613 - 5614
• a: 17.237 ± 0.001 Å
• b: 12.0426 ± 0.0007 Å
• c: 15.951 ± 0.0009 Å
• α: 90°
• β: 90.261 ± 0.001°
• γ: 90°
• Cell volume: 3311 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No