Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4318953
Preview
| Coordinates | 4318953.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H37 Cu2 N7 O13 |
|---|---|
| Calculated formula | C27 H37 Cu2 N7 O13 |
| SMILES | [Cu]12([OH2])(OC(=O)C[N]2(CC(=O)O1)Cc1ccccc1)[n]1c2c([nH]cnc2N)[n](c1)[Cu]12([OH2])OC(=O)C[N]2(CC(=O)O1)Cc1ccccc1.O.O.O |
| Title of publication | Interligand Interactions Controlling the μ-N7,N9-Metal Bonding of Adenine (AdeH) to the N-Benzyliminodiacetato(2-) Copper(II) Chelate and Promoting the N9 versus N3 Tautomeric Proton Transfer: Molecular and Crystal Structure of [Cu2(NBzIDA)2(H2O)2(μ-N7,N9-Ade(N3)H)].3H2O |
| Authors of publication | Perla X. Rojas-González; Alfonso Castiñeiras; Josefa M. González-Pérez; Duane Choquesillo-Lazarte; Juan Niclós-Gutiérrez |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 6190 - 6192 |
| a | 10.49 ± 0.002 Å |
| b | 11.873 ± 0.003 Å |
| c | 14.6 ± 0.003 Å |
| α | 83.167 ± 0.004° |
| β | 70.187 ± 0.004° |
| γ | 89.228 ± 0.004° |
| Cell volume | 1697.9 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1529 |
| Residual factor for significantly intense reflections | 0.0694 |
| Weighted residual factors for significantly intense reflections | 0.1417 |
| Weighted residual factors for all reflections included in the refinement | 0.181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179269 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/89. |
4318953.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318953.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318953.cif |
| 15681 | 2011-03-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4318953 via cif-deposit CGI script. |
4318953.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.