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Information card for entry 4027134
Preview
| Coordinates | 4027134.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C66 H68 N14 O5 |
|---|---|
| Calculated formula | C66 H68 N14 O5 |
| SMILES | o1c2c(cc(C(c3c(n(nc3)c3ccccc3)N)c3c(n(nc3)c3ccccc3)N)c1=O)ccc(N(CC)CC)c2.o1c2c(cc(C(c3cnn(c3N)c3ccccc3)c3c(n(nc3)c3ccccc3)N)c1=O)ccc(N(CC)CC)c2.OCC |
| Title of publication | Synthesis and Properties of Fluorescence Dyes: Tetracyclic Pyrazolo[3,4-b]Pyridine-Based Coumarin Chromophores with Intramolecular Charge Transfer Character |
| Authors of publication | Jianhong Chen; Weimin Liu; Jingjin Ma; Haitao Xu; Jiasheng Wu; Xianglin Tang; Zhiyuan Fan; Pengfei Wang |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 3475 - 3482 |
| a | 21.102 ± 0.005 Å |
| b | 12.56 ± 0.003 Å |
| c | 22.259 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5900 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0903 |
| Residual factor for significantly intense reflections | 0.0838 |
| Weighted residual factors for significantly intense reflections | 0.1543 |
| Weighted residual factors for all reflections included in the refinement | 0.1572 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.213 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4027134.cif |
| 178450 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71. |
4027134.cif |
| 81202 | 2013-04-14 | cif/ Adding structures of 4027134 via cif-deposit CGI script. |
4027134.cif |
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Users of the data should acknowledge the original authors of the
structural data.