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Information card for entry 1556890
Preview
| Coordinates | 1556890.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H40 Cu2 F2 N2 O8 |
|---|---|
| Calculated formula | C54 H40 Cu2 F2 N2 O8 |
| SMILES | c1cc(cc[n]1[Cu]1234[O]=C(c5ccccc5)O[Cu]4([n]4ccc(cc4)/C=C/c4ccccc4F)([O]=C(O2)c2ccccc2)(OC(=[O]3)c2ccccc2)[O]=C(O1)c1ccccc1)/C=C/c1ccccc1F |
| Title of publication | Extraordinary anisotropic thermal expansion in photosalient crystals |
| Authors of publication | Yadava, Khushboo; Gallo, Gianpiero; Bette, Sebastian; Mulijanto, Caroline Evania; Karothu, Durga Prasad; Park, In-Hyeok; Medishetty, Raghavender; Naumov, Panče; Dinnebier, Robert E.; Vittal, Jagadese J. |
| Journal of publication | IUCrJ |
| Year of publication | 2020 |
| Journal volume | 7 |
| Journal issue | 1 |
| Pages of publication | 83 - 89 |
| a | 24.9699 ± 0.0008 Å |
| b | 12.1074 ± 0.0004 Å |
| c | 15.4675 ± 0.0004 Å |
| α | 90° |
| β | 108.809 ± 0.001° |
| γ | 90° |
| Cell volume | 4426.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0731 |
| Weighted residual factors for all reflections included in the refinement | 0.0789 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1556890.cif |
| 246421 | 2020-01-01 | cif/ Adding structures of 1556889, 1556890, 1556891, 1556892 via cif-deposit CGI script. |
1556890.cif |
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Users of the data should acknowledge the original authors of the
structural data.