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Information card for entry 2108658
Preview
| Coordinates | 2108658.cif |
|---|---|
| Structure factors | 2108658.hkl |
| Original paper (by DOI) | HTML |
| Formula | C15 H18 N2 O4 |
|---|---|
| Calculated formula | C15 H18 N2 O4 |
| SMILES | O=C1N(C(=N/C1=C\c1cc(OC)c(OC)c(OC)c1)C)C |
| Title of publication | Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions |
| Authors of publication | Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| a | 12.741 ± 0.0004 Å |
| b | 7.7542 ± 0.0003 Å |
| c | 29.3961 ± 0.0011 Å |
| α | 90° |
| β | 98.6 ± 0.001° |
| γ | 90° |
| Cell volume | 2871.57 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0735 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.1191 |
| Weighted residual factors for all reflections included in the refinement | 0.1267 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256342 (current) | 2020-09-11 | cif/ hkl/ Adding structures of 2108658, 2108659, 2108660, 2108661, 2108662 via cif-deposit CGI script. |
2108658.cif 2108658.hkl |
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Users of the data should acknowledge the original authors of the
structural data.