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Information card for entry 7230055
Preview
| Coordinates | 7230055.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C86 H90 Cl2 N14 Ni4 O21 |
|---|---|
| Calculated formula | C86 H90 Cl2 N14 Ni4 O21 |
| SMILES | [Ni]12345[O]=C(C(C)(C)C)O[Ni]6789[O]%10%11[Ni]%12%13([O]=C(C(C)(C)C)O[Ni]%14%15%11([O]17c1c(C=[N]6C7=C(N(N(C7=[O]9)c7ccccc7)C)C)cccc1)[O]2%13c1c(C=[N]%14C2C(=[O]%15)N(N(C=2C)C)c2ccccc2)cccc1)([O]38c1c(cccc1)C=[N]4C1C(=[O]5)N(N(C=1C)C)c1ccccc1)[O]=C1N(N(C(=C1[N]%12=Cc1c%10cccc1)C)C)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.N#CC.C(#N)C |
| Title of publication | Polynuclear ampyrone based 3d coordination clusters |
| Authors of publication | Sampani, Stavroula I.; Loukopoulos, Edward; Azam, Mohammad; Griffiths, Kieran; Abdul-Sada, Alaa; Tizzard, Graham; Coles, Simon; Escuer, Albert; Tsipis, Athanassios; Kostakis, George E. |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 10 |
| Pages of publication | 1411 |
| a | 14.8923 ± 0.0004 Å |
| b | 17.0968 ± 0.0007 Å |
| c | 17.3958 ± 0.0006 Å |
| α | 87.743 ± 0.003° |
| β | 85.594 ± 0.002° |
| γ | 79.606 ± 0.003° |
| Cell volume | 4342.1 ± 0.3 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0639 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1308 |
| Weighted residual factors for all reflections included in the refinement | 0.1419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228895 (current) | 2019-11-17 | cif/ Updating files of 7230048, 7230049, 7230050, 7230051, 7230052, 7230053, 7230054, 7230055, 7230056, 7230057 Original log message: Adding full bibliography for 7230048--7230057.cif. |
7230055.cif |
| 205859 | 2018-01-30 | cif/ Adding structures of 7230048, 7230049, 7230050, 7230051, 7230052, 7230053, 7230054, 7230055, 7230056, 7230057 via cif-deposit CGI script. |
7230055.cif |
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Users of the data should acknowledge the original authors of the
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