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Information card for entry 1506193
Preview
| Coordinates | 1506193.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C71 H56 Cl6 |
|---|---|
| Calculated formula | C71 H56 Cl6 |
| SMILES | C1(c2cc3c4ccccc4C(c3cc2c2cc3C(c4ccccc4c3cc12)(c1ccc(cc1)C)c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C.ClC(Cl)Cl.ClC(Cl)Cl |
| Title of publication | Coplanarity in the backbones of ladder-type oligo(p-phenylene) homologues and derivatives. |
| Authors of publication | Wong, Ken-Tsung; Chi, Liang-Chen; Huang, Shih-Chiang; Liao, Yuan-Li; Liu, Yi-Hung; Wang, Yu |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 22 |
| Pages of publication | 5029 - 5032 |
| a | 9.9995 ± 0.0002 Å |
| b | 21.0286 ± 0.0003 Å |
| c | 28.2579 ± 0.0005 Å |
| α | 90° |
| β | 97.321 ± 0.0009° |
| γ | 90° |
| Cell volume | 5893.5 ± 0.18 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1963 |
| Residual factor for significantly intense reflections | 0.0821 |
| Weighted residual factors for significantly intense reflections | 0.1925 |
| Weighted residual factors for all reflections included in the refinement | 0.2636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
1506193.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. |
1506193.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506193.cif |
| 48078 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506193 via cif-deposit CGI script. |
1506193.cif |
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Users of the data should acknowledge the original authors of the
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