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Information card for entry 4031729
Preview
| Coordinates | 4031729.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C51 H37 N5 O2 |
|---|---|
| Calculated formula | C51 H37 N5 O2 |
| SMILES | O=C(NC12c3ccccc3C(c3c1cccc3)c1c2cccc1)c1nc(ccc1)C(=O)NC12c3ccccc3C(c3c1cccc3)c1c2cccc1.N#CC.N#CC |
| Title of publication | 2,6-Pyridodicarboxamide-Bridged Triptycene Molecular Transmission Devices: Converting Rotation to Rocking Vibration. |
| Authors of publication | Wang, Guangxia; Ma, Lishuang; Xiang, Junfeng; Wang, Ying; Chen, Xuebo; Che, Yanke; Jiang, Hua |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 22 |
| Pages of publication | 11302 - 11312 |
| a | 9.009 ± 0.003 Å |
| b | 14.683 ± 0.005 Å |
| c | 15.413 ± 0.005 Å |
| α | 84.335 ± 0.01° |
| β | 78.411 ± 0.01° |
| γ | 80.118 ± 0.01° |
| Cell volume | 1963.3 ± 1.1 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 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 | 0.1076 |
| Residual factor for significantly intense reflections | 0.0795 |
| Weighted residual factors for significantly intense reflections | 0.1524 |
| Weighted residual factors for all reflections included in the refinement | 0.1679 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031729.cif |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4031729.cif |
| 170811 | 2015-12-06 | cif/ Updating files of 4031729, 4031730, 4031731, 4031732, 4031733 Original log message: Adding full bibliography for 4031729--4031733.cif. |
4031729.cif |
| 169907 | 2015-10-31 | cif/ Adding structures of 4031729 via cif-deposit CGI script. |
4031729.cif |
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Users of the data should acknowledge the original authors of the
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