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Information card for entry 1502924
Preview
| Coordinates | 1502924.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C134 H149 N9 Zn2 |
|---|---|
| Calculated formula | C134 H149 N9 Zn2 |
| SMILES | [Zn]123[n]4c5=C(c6n2c(C(=c2[n]3c(C(=c3n1c(=C(c4cc5)c1n(c(C4=c5n7[Zn]89[n]%10c4ccc%10=C(c4n8c(cc4)C(=c4[n]9c(cc4)C(=c7cc5)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)cc1)c1ccccc1)cc3)c1cc(C(C)(C)C)cc(c1)C(C)(C)C)cc2)c1cc(C(C)(C)C)cc(c1)C(C)(C)C)cc6)c1cc(cc(c1)C(C)(C)C)C(C)(C)C |
| Title of publication | Synthesis of meso,meso'-pyrrole-bridged diporphyrins by Cu(I)-mediated annulation. |
| Authors of publication | Maeda, Chihiro; Shinokubo, Hiroshi; Osuka, Atsuhiro |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 1820 - 1823 |
| a | 29.021 ± 0.005 Å |
| b | 10.712 ± 0.005 Å |
| c | 49.322 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 98.552 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 15162 ± 8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.153 |
| Residual factor for significantly intense reflections | 0.093 |
| Weighted residual factors for significantly intense reflections | 0.2347 |
| Weighted residual factors for all reflections included in the refinement | 0.2553 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.93 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502924.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. |
1502924.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502924.cif |
| 36875 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502924 via cif-deposit CGI script. |
1502924.cif |
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Users of the data should acknowledge the original authors of the
structural data.