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Information card for entry 4505077
Preview
| Coordinates | 4505077.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H44 Cu2 N4 O12 |
|---|---|
| Calculated formula | C56 H44 Cu2 N4 O12 |
| SMILES | c1(c2cnc(o2)c2ccc(cc2)c2[n](cc(o2)c2ccccc2)[Cu]2345[O]=C(O[Cu]5([n]5c(oc(c5)c5ccccc5)c5ccc(c6ncc(c7ccccc7)o6)cc5)([O]=C(O3)C)(OC(=[O]2)C)[O]=C(O4)C)C)ccccc1 |
| Title of publication | Reactivity of 1,4-Bis[2-(5-phenyloxazoly)]benzene toward Cu Salts under Different Reaction Conditions |
| Authors of publication | Chen, Shu-Mei; Lu, Can-Zhong; Xia, Chang-Kun; Xu, Xin-Jiang; Zhai, Quan-Guo |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 4 |
| Pages of publication | 1485 |
| a | 8.3035 ± 0.0002 Å |
| b | 11.382 Å |
| c | 14.0112 ± 0.0001 Å |
| α | 69.943 ± 0.005° |
| β | 86.895 ± 0.006° |
| γ | 74.063 ± 0.005° |
| Cell volume | 1194.91 ± 0.06 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 significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0865 |
| Weighted residual factors for all reflections included in the refinement | 0.0898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505077.cif |
| 179585 | 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 4/50/50. |
4505077.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505077.cif |
| 50144 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4505077 via cif-deposit CGI script. |
4505077.cif |
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