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Information card for entry 7227385
Preview
| Coordinates | 7227385.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 7,7'-(Naphthalene-1,8-diyl)bis(4-methylcoumarin) |
|---|---|
| Formula | C30 H20 O4 |
| Calculated formula | C30 H20 O4 |
| SMILES | O1c2c(ccc(c3cccc4c3c(ccc4)c3ccc4c(OC(=O)C=C4C)c3)c2)C(=CC1=O)C |
| Title of publication | Remarkable influence of 'phane effect' on the excited-state properties of cofacially oriented coumarins. |
| Authors of publication | Mukhopadhyay, Arindam; Maka, Vijay Kumar; Moorthy, Jarugu Narasimha |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 6 |
| Pages of publication | 4758 - 4767 |
| a | 9.008 ± 0.0004 Å |
| b | 15.383 ± 0.0006 Å |
| c | 15.627 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2165.43 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1288 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.1123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227385.cif |
| 193911 | 2017-03-05 | cif/ Updating files of 7227385, 7227386 Original log message: Adding full bibliography for 7227385--7227386.cif. |
7227385.cif |
| 190008 | 2017-01-07 | cif/ Adding structures of 7227385, 7227386 via cif-deposit CGI script. |
7227385.cif |
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Users of the data should acknowledge the original authors of the
structural data.