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Information card for entry 2104707
Preview
| Coordinates | 2104707.cif |
|---|---|
| Structure factors | 2104707.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C10 H40 Al N3 O24 |
|---|---|
| Calculated formula | C10 H40 Al N3 O24 |
| SMILES | C1COCCOCCOCCOCCO1.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].[Al]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O |
| Title of publication | More examples of the 15-crown-5···H~2~O—<i>M</i>—OH~2~···15-crown-5 motif, <i>M</i> = Al^3+^, Cr^3+^ and Pd^2+^ |
| Authors of publication | Siegler, Maxime A.; Prewitt, Jacob H.; Kelley, Steven P.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 2 |
| Pages of publication | 213 - 221 |
| a | 9.8642 ± 0.0001 Å |
| b | 11.7922 ± 0.0001 Å |
| c | 12.8064 ± 0.0002 Å |
| α | 99.1087 ± 0.0005° |
| β | 112.27 ± 0.0005° |
| γ | 92.3805 ± 0.0005° |
| Cell volume | 1352.72 ± 0.03 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 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 | 0.09 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2104707.cif 2104707.hkl |
| 180906 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/47. |
2104707.cif 2104707.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104707.cif 2104707.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104707.cif 2104707.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2104707.cif 2104707.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104707.cif 2104707.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2104707.cif 2104707.hkl |
| 1146 | 2010-05-03 | cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition. |
2104707.cif |
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