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Information card for entry 2240635
Preview
| Coordinates | 2240635.cif |
|---|---|
| Structure factors | 2240635.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Nitro-4-(trimethylsilylethynyl)naphthalene |
|---|---|
| Formula | C15 H15 N O2 Si |
| Calculated formula | C15 H15 N O2 Si |
| SMILES | c1(c2ccccc2c(cc1)C#C[Si](C)(C)C)N(=O)=O |
| Title of publication | Crystal structure of 1-nitro-4-(trimethylsilylethynyl)naphthalene |
| Authors of publication | Du, Jun; Moxey, Graeme J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o311 - o312 |
| a | 6.9679 ± 0.0009 Å |
| b | 9.2425 ± 0.0012 Å |
| c | 11.799 ± 0.001 Å |
| α | 100.242 ± 0.009° |
| β | 99.698 ± 0.009° |
| γ | 107.127 ± 0.012° |
| Cell volume | 694.62 ± 0.16 Å3 |
| Cell temperature | 150.01 ± 0.1 K |
| Ambient diffraction temperature | 150.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.055 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1078 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240635.cif 2240635.hkl |
| 136427 | 2015-05-13 | cif/ hkl/ Adding structures of 2240635 via cif-deposit CGI script. |
2240635.cif 2240635.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.