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Information card for entry 4504754
Preview
| Coordinates | 4504754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H22 Cu N8 O12 |
|---|---|
| Calculated formula | C26 H22 Cu N8 O12 |
| SMILES | c12[n]([Cu]345([n]6c(C2CC(=[O]4)O)[nH]cc6)[n]2c(C(CC(=[O]5)O)c4[n]3cc[nH]4)[nH]cc2)cc[nH]1.O=C1C(O)=C([O-])C1=O.O=C1C(O)=C([O-])C1=O |
| Title of publication | Supramolecular Structures from Three New Molecular Building Blocks Based on the Protonation/Deprotonation of 3,3-Bis(2-imidazolyl)propionic Acid (HBIP): [H3BIP](C4O4)·H2O, [Cu(HBIP)2](HC4O4)2, and [Cu(BIP)2]·2H2O |
| Authors of publication | Akhriff, Youness; Server-Carrió, Juan; García-Lozano, Julia; Folgado, José Vicente; Sancho, Amparo; Escrivà, Emilio; Vitoria, Pablo; Soto, Lucía |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 5 |
| Pages of publication | 1124 |
| a | 7.588 ± 0.001 Å |
| b | 9.085 ± 0.001 Å |
| c | 11.739 ± 0.001 Å |
| α | 68.41 ± 0.01° |
| β | 71.15 ± 0.01° |
| γ | 75.84 ± 0.01° |
| Cell volume | 704.81 ± 0.15 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 | 0.0347 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.073 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179582 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/47. |
4504754.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504754.cif |
| 47508 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504753, 4504754, 4504755 via cif-deposit CGI script. |
4504754.cif |
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