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Information card for entry 1502224
Preview
| Coordinates | 1502224.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H65 F15 N8 Ni O10 |
|---|---|
| Calculated formula | C72 H65 F15 N8 Ni O10 |
| SMILES | [Ni]123n4c5=C(c6ccc(cc6)C(C)(C)C)c6[n]1c(=C(c1n2c(C(=c2[n]3c(C(=c4c3c5[nH]cn3)c3ccc(cc3)C(C)(C)C)cc2)c2ccc(cc2)C(C)(C)C)cc1)c1ccc(cc1)C(C)(C)C)c1c6[nH]cn1.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)O.FC(F)(F)C(=O)O.FC(F)(F)C(=O)O |
| Title of publication | Stepwise fusion of porphyrin β,β'-pyrrolic positions to imidazole rings. |
| Authors of publication | Lo, Mamadou; Lefebvre, Jean-François; Leclercq, Dominique; van der Lee, Arie; Richeter, Sébastien |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 12 |
| Pages of publication | 3110 - 3113 |
| a | 12.1781 ± 0.0003 Å |
| b | 18.093 ± 0.0004 Å |
| c | 18.6755 ± 0.0004 Å |
| α | 94.0274 ± 0.0017° |
| β | 108.251 ± 0.0019° |
| γ | 99.0435 ± 0.0017° |
| Cell volume | 3827.91 ± 0.16 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.09 |
| Residual factor for significantly intense reflections | 0.0655 |
| Weighted residual factors for all reflections | 0.1034 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.0746 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9552 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288254 (current) | 2023-12-12 | cif/1/50/22/ Removed the misspelt '__computing_data_collection' data name since the same information is already provided using proper data names. |
1502224.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502224.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502224.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502224.cif |
| 35532 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502224 via cif-deposit CGI script. |
1502224.cif |
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Users of the data should acknowledge the original authors of the
structural data.