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Information card for entry 1501885
Preview
| Coordinates | 1501885.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C51 H37 N5 Ni O2 |
|---|---|
| Calculated formula | C51 H37 N5 Ni O2 |
| SMILES | [Ni]123n4c5=C(c6[n]1c(=C(c1n2c(cc1)C(=c1[n]3c(cc1)C(=c4c1c5C(=O)N(CCCCC)C1=O)c1ccccc1)c1ccccc1)c1ccccc1)cc6)c1ccccc1 |
| Title of publication | 1,3-Dioxopyrrolo[3,4-b]porphyrins: synthesis and chemistry. |
| Authors of publication | Carvalho, Carla M. B.; Neves, Maria G. P. M. S.; Tomé, Augusto C; Paz, Filipe A Almeida; Silva, Artur M. S.; Cavaleiro, José A S |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 1 |
| Pages of publication | 130 - 133 |
| a | 11.5233 ± 0.0005 Å |
| b | 12.968 ± 0.0005 Å |
| c | 13.3977 ± 0.0005 Å |
| α | 101.394 ± 0.002° |
| β | 94.514 ± 0.002° |
| γ | 99.229 ± 0.002° |
| Cell volume | 1924.56 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0659 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1086 |
| Weighted residual factors for all reflections included in the refinement | 0.1208 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1501885.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501885.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501885.cif |
| 35230 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501885 via cif-deposit CGI script. |
1501885.cif |
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