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Information card for entry 4131199
Preview
| Coordinates | 4131199.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H46 N10 |
|---|---|
| Calculated formula | C37 H46 N10 |
| SMILES | [nH]1c2ccc1C1(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C2(C)C)cc5)(CCc2nnn(c2)CCCn2nnc(c2)CC1)C)cc4)(C)C)cc3)C |
| Title of publication | Transmembrane Fluoride Transport: Direct Measurement and Selectivity Studies. |
| Authors of publication | Clarke, Harriet J.; Howe, Ethan N. W.; Wu, Xin; Sommer, Fabian; Yano, Masafumi; Light, Mark E.; Kubik, Stefan; Gale, Philip A. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 50 |
| Pages of publication | 16515 - 16522 |
| a | 17.7644 ± 0.0004 Å |
| b | 11.6635 ± 0.0002 Å |
| c | 32.0041 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6631.1 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0731 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1123 |
| Weighted residual factors for all reflections included in the refinement | 0.1228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131199.cif |
| 241462 | 2019-11-25 | cif/ Adding structures of 4131199 via cif-deposit CGI script. |
4131199.cif |
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Users of the data should acknowledge the original authors of the
structural data.