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Information card for entry 1503384
Preview
| Coordinates | 1503384.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C90 H96 F30 N8 O10 |
|---|---|
| Calculated formula | C90 H96 F30 N8 O10 |
| SMILES | Fc1c(C(=O)NCc2c(CNC(=O)c3c(F)c(F)c(F)c(F)c3F)c(c(CNC(=O)c3c(F)c(F)c(F)c(F)c3F)c(CNC(=O)c3c(F)c(F)c(F)c(F)c3F)c2CNC(=O)c2c(F)c(F)c(F)c(F)c2F)CNC(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F.[O-]C(=O)C.O=C([O-])C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | Bistripodand amide host for compartmental recognition of multiple oxyanions. |
| Authors of publication | Arunachalam, M.; Ghosh, Pradyut |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 2 |
| Pages of publication | 328 - 331 |
| a | 13.2436 ± 0.0019 Å |
| b | 13.671 ± 0.0019 Å |
| c | 14.757 ± 0.002 Å |
| α | 92.621 ± 0.004° |
| β | 111.618 ± 0.004° |
| γ | 103.739 ± 0.004° |
| Cell volume | 2386.4 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1055 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1118 |
| Weighted residual factors for all reflections included in the refinement | 0.135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503384.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503384.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503384.cif |
| 37257 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503383, 1503384 via cif-deposit CGI script. |
1503384.cif |
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Users of the data should acknowledge the original authors of the
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