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Information card for entry 4078999
Preview
| Coordinates | 4078999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2-[dihydroxy(mesityl)silyl]-N,N-diisopropylnaphthalene-1-carboxamide with water solvate |
|---|---|
| Formula | C26 H34 N O3.5 Si |
| Calculated formula | C26 H34 N O3.5 Si |
| SMILES | [Si](O)(O)(c1ccc2ccccc2c1C(=O)N(C(C)C)C(C)C)c1c(cc(cc1C)C)C.O |
| Title of publication | NMR and X-ray Studies of Hydrogen Bonding for Amide-Containing Silanediols |
| Authors of publication | Wilson, Sean O.; Tran, Ngon T.; Franz, Annaliese K. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 19 |
| Pages of publication | 6715 - 6718 |
| a | 10.944 ± 0.003 Å |
| b | 14.793 ± 0.005 Å |
| c | 16.344 ± 0.003 Å |
| α | 96.38 ± 0.02° |
| β | 100.07 ± 0.02° |
| γ | 110.888 ± 0.019° |
| Cell volume | 2390.4 ± 1.2 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 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 | 0.1105 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4078999.cif |
| 210317 | 2018-09-01 | cif/4/ Updating bibliography in entries 4078999, 4083264. Marking entry 4083264 as a duplicate of entry 4078999. |
4078999.cif |
| 178678 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/89. |
4078999.cif |
| 107926 | 2014-03-23 | cif/4 Fixing wrong formulae/Z values |
4078999.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078999.cif |
| 68497 | 2012-11-03 | cif/ Adding structures of 4078999 via cif-deposit CGI script. |
4078999.cif |
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Users of the data should acknowledge the original authors of the
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