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Information card for entry 4030075
Preview
| Coordinates | 4030075.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C78.5 H71 Cl N2 O4 Si2 |
|---|---|
| Calculated formula | C78.5 H71 Cl N2 O4 Si2 |
| SMILES | C1#CC(=C(C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)C#CC(=C(c2ccccc2)c2ccccc2)C#CC(=C(C#Cc2ccc(cc2)N(=O)=O)C#Cc2ccc(cc2)N(=O)=O)C#CC1=C(c1ccccc1)c1ccccc1.C(Cl)Cl |
| Title of publication | Donor- and/or Acceptor-Substituted Expanded Radialenes: Theory, Synthesis, and Properties. |
| Authors of publication | Ramsaywack, Sharwatie; Karaca, Sila; Gholami, Mojtaba; Murray, Adrian H.; Hampel, Frank; McDonald, Robert; Elmaci, Nuran; Lüthi, Hans Peter; Tykwinski, Rik R. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 21 |
| Pages of publication | 10013 |
| a | 14.476 ± 0.0004 Å |
| b | 15.868 ± 0.0004 Å |
| c | 16.718 ± 0.003 Å |
| α | 77.232 ± 0.002° |
| β | 81.703 ± 0.002° |
| γ | 67.463 ± 0.001° |
| Cell volume | 3451.7 ± 0.6 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173.15 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 | 0.1178 |
| Residual factor for significantly intense reflections | 0.0851 |
| Weighted residual factors for significantly intense reflections | 0.2266 |
| Weighted residual factors for all reflections included in the refinement | 0.2569 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4030075.cif |
| 127159 | 2014-11-12 | cif/ Updating files of 4030074, 4030075 Original log message: Adding full bibliography for 4030074--4030075.cif. |
4030075.cif |
| 125614 | 2014-10-21 | cif/ Adding structures of 4030075 via cif-deposit CGI script. |
4030075.cif |
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