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Information card for entry 1503431
Preview
| Coordinates | 1503431.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C136 H94 F36 N8 O7 Zn2 |
|---|---|
| Calculated formula | C136 H94 F36 N8 O7 Zn2 |
| SMILES | [Zn]123([n]4c5ccc4=C(c4n3c(C(=c3[n]2c(C(=c2n1c(=C5c1cc(cc(c1)C(F)(F)F)C(F)(F)F)cc2)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)cc3)c1cc(cc2C(c3cc(cc(C(=O)O)c3Oc12)C(C)(C)C)(C)C)C(C)(C)C)cc4)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[OH2][Zn]123[n]4c5ccc4=C(c4n3c(C(=c3[n]2c(C(=c2n1c(=C5c1cc(cc(c1)C(F)(F)F)C(F)(F)F)cc2)c1cc(cc2C(c5cc(cc(C(=O)O)c5Oc12)C(C)(C)C)(C)C)C(C)(C)C)cc3)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)cc4)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |
| Title of publication | Efficient synthesis of hangman porphyrins. |
| Authors of publication | Dogutan, Dilek K.; Bediako, D. Kwabena; Teets, Thomas S.; Schwalbe, Matthias; Nocera, Daniel G. |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 5 |
| Pages of publication | 1036 - 1039 |
| a | 13.8469 ± 0.0012 Å |
| b | 20.6199 ± 0.0016 Å |
| c | 28.1033 ± 0.0017 Å |
| α | 86.439 ± 0.007° |
| β | 77.642 ± 0.007° |
| γ | 81.864 ± 0.008° |
| Cell volume | 7755.1 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0834 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1538 |
| Weighted residual factors for all reflections included in the refinement | 0.1622 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1503431.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503431.cif |
| 37302 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503431 via cif-deposit CGI script. |
1503431.cif |
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Users of the data should acknowledge the original authors of the
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