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Information card for entry 4511970
Preview
| Coordinates | 4511970.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H30 Co N12 O16 |
|---|---|
| Calculated formula | C16 H30 Co N12 O16 |
| SMILES | c1(N)nc2c([n](cn2CCC(=O)O)[Co]([OH2])([OH2])([n]2c3c(nc(nc3)N)n(c2)CCC(=O)O)([OH2])[OH2])cn1.O=N(=O)[O-].O.O=N(=O)[O-].O |
| Title of publication | Crystal Engineering with 2-Aminopurine Containing a Carboxylic Acid Pendant |
| Authors of publication | Mohapatra, Balaram; Venkatesh, V.; Verma, Sandeep |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 5042 |
| a | 8.6628 ± 0.0013 Å |
| b | 21.603 ± 0.003 Å |
| c | 7.5795 ± 0.0011 Å |
| α | 90° |
| β | 100.174 ± 0.003° |
| γ | 90° |
| Cell volume | 1396.1 ± 0.4 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1076 |
| Residual factor for significantly intense reflections | 0.0954 |
| Weighted residual factors for significantly intense reflections | 0.2073 |
| Weighted residual factors for all reflections included in the refinement | 0.2148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511970.cif |
| 179666 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/19. |
4511970.cif |
| 124639 | 2014-10-06 | cif/ Updating files of 4511966, 4511967, 4511968, 4511969, 4511970, 4511971, 4511972, 4511973 Original log message: Adding full bibliography for 4511966--4511973.cif. |
4511970.cif |
| 123800 | 2014-09-12 | cif/ Adding structures of 4511966, 4511967, 4511968, 4511969, 4511970, 4511971, 4511972, 4511973 via cif-deposit CGI script. |
4511970.cif |
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Users of the data should acknowledge the original authors of the
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