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Information card for entry 7151849
Preview
| Coordinates | 7151849.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C30 H32 N10 O7 S |
|---|---|
| Calculated formula | C30 H32 N10 O7 S |
| SMILES | S(=O)(=O)(O)[O-].[NH+](CCNC(=O)Nc1ccc(cc1)C#N)(CCNC(=O)Nc1ccc(cc1)C#N)CCNC(=O)Nc1ccc(cc1)C#N |
| Title of publication | Seven-coordinate anion complex with a tren-based urea: Binding discrepancy of hydrogen sulfate in solid and solution states |
| Authors of publication | Pramanik, Avijit; Thompson, Bethtrice; Hayes, Trina; Tucker, Kimberly; Powell, Douglas R.; Bonnesen, Peter V.; Ellis, Erick D.; Lee, Ken S.; Yu, Hongtao; Hossain, Md. Alamgir |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 12 |
| Pages of publication | 4444 |
| a | 12.696 ± 0.002 Å |
| b | 12.411 ± 0.002 Å |
| c | 20.491 ± 0.004 Å |
| α | 90° |
| β | 103.912 ± 0.009° |
| γ | 90° |
| Cell volume | 3134.1 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1064 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1188 |
| Weighted residual factors for all reflections included in the refinement | 0.1367 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151849.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151849.cif |
| 180304 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/18. |
7151849.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151849.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151849.cif |
| 21424 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151849, 7151850 via cif-deposit CGI script. |
7151849.cif |
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