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Information card for entry 4123907
Preview
| Coordinates | 4123907.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H22 N2 O3 |
|---|---|
| Calculated formula | C30 H22 N2 O3 |
| SMILES | O1[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2cccc1)c1ccccc1)c1ncccc1C)c1ccccc1 |
| Title of publication | Measurement of Silver-π Interactions in Solution Using Molecular Torsion Balances. |
| Authors of publication | Maier, Josef M.; Li, Ping; Hwang, Jungwun; Smith, Mark D.; Shimizu, Ken D. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 25 |
| Pages of publication | 8014 - 8017 |
| a | 7.9863 ± 0.0006 Å |
| b | 8.4518 ± 0.0006 Å |
| c | 18.3659 ± 0.0014 Å |
| α | 96.106 ± 0.002° |
| β | 93.622 ± 0.002° |
| γ | 112.862 ± 0.002° |
| Cell volume | 1128.4 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0461 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123907.cif |
| 140023 | 2015-07-04 | cif/ Adding structures of 4123907 via cif-deposit CGI script. |
4123907.cif |
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Users of the data should acknowledge the original authors of the
structural data.