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Information card for entry 4116418
Preview
Coordinates | 4116418.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H44 I N4 Na O4 |
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Calculated formula | C32 H44 I N4 Na O4 |
SMILES | c1c(CCN2([Na]34567)CC[O]3CC[O]4CC[N]5(CCc3c4ccccc4[nH]c3)CC[O]6CC[O]7CC2)c2ccccc2[nH]1.[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 | 17.3841 ± 0.0009 Å |
b | 12.1395 ± 0.0006 Å |
c | 15.4777 ± 0.0008 Å |
α | 90° |
β | 91.854 ± 0.001° |
γ | 90° |
Cell volume | 3264.6 ± 0.3 Å3 |
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 | 0.0332 |
Residual factor for significantly intense reflections | 0.0277 |
Weighted residual factors for significantly intense reflections | 0.0649 |
Weighted residual factors for all reflections included in the refinement | 0.0669 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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