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Information card for entry 3000002
Preview
| Coordinates | 3000002.cif |
|---|---|
| Structure factors | 3000002.hkl |
| Original paper (by DOI) | HTML |
| Formula | C22 H32 Cd N12 O10 |
|---|---|
| Calculated formula | C22 H32 Cd N12 O10 |
| SMILES | n1ccc(cc1)c1ccncc1.[OH2][Cd]([OH2])([OH2])([OH2])([OH2])[OH2].O=c1n(C)c([O-])c2nnnc2n1C.O=c1n(C)c([O-])c2nnnc2n1C |
| Title of publication | H-bond superstructures built by aquacomplexes and an azapurine derivative: A case of molecular recognition |
| Authors of publication | Carmen R. Maldonado; Miguel Quiros; Juan M. Salas |
| Journal of publication | Dalton Transactions |
| Year of publication | 2012 |
| Pages of publication | 10390 - 10395 |
| a | 8.5931 ± 0.0004 Å |
| b | 9.0396 ± 0.0004 Å |
| c | 10.9308 ± 0.0005 Å |
| α | 109.292 ± 0.001° |
| β | 107.638 ± 0.001° |
| γ | 101.821 ± 0.001° |
| Cell volume | 718.5 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0232 |
| Residual factor for significantly intense reflections | 0.0231 |
| Weighted residual factors for significantly intense reflections | 0.0591 |
| Weighted residual factors for all reflections included in the refinement | 0.0592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181860 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7. |
3000002.cif 3000002.hkl |
| 180707 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3. |
3000002.cif 3000002.hkl |
| 176722 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3. |
3000002.cif 3000002.hkl |
| 120677 | 2014-07-23 | cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot. |
3000002.cif 3000002.hkl |
| 68973 | 2012-11-29 | cif/ hkl/ Updating files of 3000002 Original log message: Releasing structure 3000002 into public domain as published material. |
3000002.cif 3000002.hkl |
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Users of the data should acknowledge the original authors of the
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