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Information card for entry 1508940
Preview
| Coordinates | 1508940.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C19 H12 Br2 O2 |
|---|---|
| Calculated formula | C19 H12 Br2 O2 |
| SMILES | O1c2c3c4c(ccc3)c(Br)c(Br)c3c4c(c2OC1(C)C)ccc3 |
| Title of publication | Tuning the HOMO-LUMO Gap of Pyrene Effectively via Donor-Acceptor Substitution: Positions 4,5 Versus 9,10. |
| Authors of publication | Zöphel, Lukas; Enkelmann, Volker; Müllen, Klaus |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 4 |
| Pages of publication | 804 - 807 |
| a | 7.0896 ± 0.0004 Å |
| b | 9.732 ± 0.0009 Å |
| c | 11.0373 ± 0.0009 Å |
| α | 99.588 ± 0.004° |
| β | 91.694 ± 0.004° |
| γ | 96.224 ± 0.004° |
| Cell volume | 745.58 ± 0.1 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.0651 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for all reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.0477 |
| Weighted residual factors for all reflections included in the refinement | 0.0477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1665 |
| 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. |
1508940.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. |
1508940.cif |
| 132053 | 2015-02-19 | cif/1/50/89/ (antanas@koala.ibt.lt) Fixing author names for CIFs 1508940, 1508941, 1508942, 1508943, 1508944, 1508945. |
1508940.cif |
| 75496 | 2013-03-10 | cif/ Adding structures of 1508940 via cif-deposit CGI script. |
1508940.cif |
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Users of the data should acknowledge the original authors of the
structural data.