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Information card for entry 1506109
Preview
| Coordinates | 1506109.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C47 H41 N3 O9 |
|---|---|
| Calculated formula | C47 H41 N3 O9 |
| SMILES | o1c2ccc1=C(c1[nH]c(cc1)C(=C(C(=O)OCC)C(=O)OCC)c1nc(ccc1)C(c1[nH]c(cc1)C=2c1ccccc1)=C(C(=O)OCC)C(=O)OCC)c1ccccc1 |
| Title of publication | Porphyrins bearing stable meso-alkylidenyl double bonds. A new family of nonplanar porphyrinoids. |
| Authors of publication | Sim, Eun-Kyung; Jeong, Seung-Doo; Yoon, Dae-Wi; Hong, Seong-Jin; Kang, Youngjin; Lee, Chang-Hee |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 15 |
| Pages of publication | 3355 - 3358 |
| a | 12.1293 ± 0.0007 Å |
| b | 13.3588 ± 0.0008 Å |
| c | 13.7337 ± 0.0008 Å |
| α | 68.826 ± 0.001° |
| β | 83.025 ± 0.001° |
| γ | 75.297 ± 0.001° |
| Cell volume | 2006 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1738 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for significantly intense reflections | 0.136 |
| Weighted residual factors for all reflections included in the refinement | 0.1795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.911 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506109.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. |
1506109.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506109.cif |
| 48000 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506109 via cif-deposit CGI script. |
1506109.cif |
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