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Information card for entry 4101688
Preview
| Coordinates | 4101688.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H26 N4 O4 |
|---|---|
| Calculated formula | C32 H26 N4 O4 |
| SMILES | O=N(=O)c1cc(c(Nc2c3c(ccc2C)cccc3C)c(N(=O)=O)c1)/C=N\C(c1ccccc1)c1ccccc1 |
| Title of publication | Axially chiral binaphthyl surrogates with an inner N-H-N hydrogen bond. |
| Authors of publication | Kawabata, Takeo; Jiang, Changsheng; Hayashi, Kazuhiro; Tsubaki, Kazunori; Yoshimura, Tomoyuki; Majumdar, Swapan; Sasamori, Takahiro; Tokitoh, Norihiro |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Journal issue | 1 |
| Pages of publication | 54 - 55 |
| a | 14.7861 ± 0.0006 Å |
| b | 12.0082 ± 0.0006 Å |
| c | 15.9814 ± 0.001 Å |
| α | 90° |
| β | 105.197 ± 0.004° |
| γ | 90° |
| Cell volume | 2738.3 ± 0.3 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.075 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4101688.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4101688.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101688.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101688.cif |
| 22112 | 2011-07-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4101688 via cif-deposit CGI script. |
4101688.cif |
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Users of the data should acknowledge the original authors of the
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