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Information card for entry 4030074
Preview
| Coordinates | 4030074.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C90 H98 N2 Si2 |
|---|---|
| Calculated formula | C90 H98 N2 Si2 |
| SMILES | [Si](C#CC(=C1C#CC(=C(c2ccccc2)c2ccccc2)C#CC(=C(C#Cc2ccc(N(C(C)C)C(C)C)cc2)C#Cc2ccc(N(C(C)C)C(C)C)cc2)C#CC(=C(c2ccccc2)c2ccccc2)C#C1)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)(C(C)C)C(C)C |
| 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 | 13.9906 ± 0.0007 Å |
| b | 13.308 ± 0.0006 Å |
| c | 20.9613 ± 0.001 Å |
| α | 90° |
| β | 97.6003 ± 0.0007° |
| γ | 90° |
| Cell volume | 3868.4 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0485 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0782 |
| Weighted residual factors for all reflections included in the refinement | 0.0841 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178479 (current) | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/00. |
4030074.cif |
| 127159 | 2014-11-12 | cif/ Updating files of 4030074, 4030075 Original log message: Adding full bibliography for 4030074--4030075.cif. |
4030074.cif |
| 125613 | 2014-10-21 | cif/ Adding structures of 4030074 via cif-deposit CGI script. |
4030074.cif |
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Users of the data should acknowledge the original authors of the
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