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Information card for entry 2240084
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| Coordinates | 2240084.cif |
|---|---|
| Structure factors | 2240084.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (2-Amino-7-methyl-4-oxidopteridine-6-carboxylato-κ^3^<i>O</i>^4^,<i>N</i>^5^,<i>O</i>^6^)aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) trihydrate |
|---|---|
| Formula | C20 H21 Cu N7 O7 |
| Calculated formula | C20 H21 Cu N7 O7 |
| SMILES | [Cu]123(Oc4nc(nc5nc(c([n]3c45)C(=O)O1)C)N)([OH2])[n]1cccc3ccc4c([n]2ccc4)c13.O.O.O |
| Title of publication | Crystal structure of (2-amino-7-methyl-4-oxidopteridine-6-carboxylato-κ^3^<i>O</i>^4^,<i>N</i>^5^,<i>O</i>^6^)aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) trihydrate |
| Authors of publication | Baisya, Siddhartha S.; Roy, Parag S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 348 - 351 |
| a | 8.5399 ± 0.0017 Å |
| b | 10.038 ± 0.002 Å |
| c | 13.601 ± 0.003 Å |
| α | 97.292 ± 0.003° |
| β | 94.587 ± 0.003° |
| γ | 110.999 ± 0.003° |
| Cell volume | 1069.7 ± 0.4 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0589 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1328 |
| Weighted residual factors for all reflections included in the refinement | 0.1361 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.154 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181900 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240084.cif 2240084.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240084.cif 2240084.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240084.cif 2240084.hkl |
| 125551 | 2014-10-19 | cif/ hkl/ Adding structures of 2240084 via cif-deposit CGI script. |
2240084.cif 2240084.hkl |
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Users of the data should acknowledge the original authors of the
structural data.