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Information card for entry 4512333
Preview
| Coordinates | 4512333.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H15 N O4 |
|---|---|
| Calculated formula | C17 H15 N O4 |
| SMILES | o1c2ccc3ccc(N(C)C)cc3c2cc(c1=O)C(=O)OC |
| Title of publication | Molecular-Shape-Dependent Luminescent Behavior of Dye Aggregates: Bent versus Linear Benzocoumarins |
| Authors of publication | Moon, Hyunsoo; Xuan, Qui Pham; Kim, Dokyoung; Kim, Yonghwi; Park, Jae Woo; Lee, Chong Han; Kim, Hyeong-Ju; Kawamata, Ayano; Park, Soo Young; Ahn, Kyo Han |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 6613 |
| a | 6.456 ± 0.0003 Å |
| b | 12.5261 ± 0.0004 Å |
| c | 16.8967 ± 0.0006 Å |
| α | 90.012 ± 0.002° |
| β | 90.001 ± 0.002° |
| γ | 89.974 ± 0.002° |
| Cell volume | 1366.41 ± 0.09 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 | 0.131 |
| Residual factor for significantly intense reflections | 0.0858 |
| Weighted residual factors for significantly intense reflections | 0.2377 |
| Weighted residual factors for all reflections included in the refinement | 0.2753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512333.cif |
| 179670 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/23. |
4512333.cif |
| 131323 | 2015-02-07 | cif/ Updating files of 4512332, 4512333 Original log message: Adding full bibliography for 4512332--4512333.cif. |
4512333.cif |
| 127604 | 2014-11-21 | cif/ Adding structures of 4512333 via cif-deposit CGI script. |
4512333.cif |
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