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Information card for entry 2244054
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| Coordinates | 2244054.cif |
|---|---|
| Structure factors | 2244054.hkl |
| Original IUCr paper | HTML |
| Common name | Chlorin dimethylaminopyridine monosolvate |
|---|---|
| Chemical name | <i>cis</i>-7,8-Dihydroxy-5,10,15,20-tetraphenylchlorin dimethylaminopyridine monosolvate |
| Formula | C51 H42 N6 O2 |
| Calculated formula | C51 H42 N6 O2 |
| SMILES | O[C@H]1[C@@H](O)C2=NC1=C(c1[nH]c(C(=c3nc(C(=c4[nH]c(=C2c2ccccc2)cc4)c2ccccc2)cc3)c2ccccc2)cc1)c1ccccc1.n1ccc(N(C)C)cc1 |
| Title of publication | Crystal structure of <i>cis</i>-7,8-dihydroxy-5,10,15,20-tetraphenylchlorin and its zinc(II)–ethylenediamine complex |
| Authors of publication | Chaudhri, Nivedita; Brückner, Christian; Zeller, Matthias |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 4 |
| a | 10.0193 ± 0.0004 Å |
| b | 15.2554 ± 0.0008 Å |
| c | 17.7983 ± 0.001 Å |
| α | 69.918 ± 0.002° |
| β | 74.926 ± 0.002° |
| γ | 84.14 ± 0.002° |
| Cell volume | 2466.9 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0798 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273719 (current) | 2022-03-16 | cif/ hkl/ Adding structures of 2244054, 2244055 via cif-deposit CGI script. |
2244054.cif 2244054.hkl |
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Users of the data should acknowledge the original authors of the
structural data.