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Information card for entry 7044698
Preview
| Coordinates | 7044698.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C204 H252 Cu8 F36 N60 P6 Se24 |
|---|---|
| Calculated formula | C204 H252 Cu8 F36 N60 P6 Se24 |
| SMILES | C12N(C=CN1c1cccc(n1)N1C(N(C=C1)C(C)C)=[Se][Cu]1[Se]=C3N(C=CN3c3cccc(n3)N3C(N(C=C3)C(C)C)=[Se][Cu]3[Se]=C4N(C=CN4c4cccc(N5C(N(C=C5)C(C)C)=[Se][Cu]5[Se]=C6N(C=CN6c6cccc(N7C(N(C=C7)C(C)C)=[Se][Cu]([Se]=C7N(C=CN7c7nc(ccc7)N7C(N(C=C7)C(C)C)=[Se]1)C(C)C)[Se]=C1N(C=CN1c1nc(ccc1)N1C(N(C=C1)C(C)C)=[Se][Cu]1[Se]=C7N(C=CN7c7cccc(N8C(N(C=C8)C(C)C)=[Se][Cu]([Se]=2)[Se]=C2N(C=CN2c2cccc(N8C(N(C=C8)C(C)C)=[Se][Cu]([Se]=C8N(C=CN8c8cccc(n8)N8C(N(C=C8)C(C)C)=[Se]3)C(C)C)[Se]=C3N(C=CN3c3cccc(N8C(N(C=C8)C(C)C)=[Se][Cu]([Se]=C8N(C=CN8c8cccc(N9C(N(C=C9)C(C)C)=[Se]1)n8)C(C)C)[Se]=C1N(C=CN1c1cccc(N8C(N(C=C8)C(C)C)=[Se]5)n1)C(C)C)n3)C(C)C)n2)C(C)C)n7)C(C)C)C(C)C)n6)C(C)C)n4)C(C)C)C(C)C)C(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Large CuI8 Chalcogenone Cubic Cages with Non-interacting Counter Ion |
| Authors of publication | Katam, Srinivas; Ganesan, Prabusankar |
| Journal of publication | Dalton Transactions |
| Year of publication | 2017 |
| a | 24.82051 ± 0.00014 Å |
| b | 24.82051 ± 0.00014 Å |
| c | 24.82051 ± 0.00014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 15290.9 ± 0.15 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 7 |
| Space group number | 222 |
| Hermann-Mauguin space group symbol | P n -3 n |
| Hall space group symbol | -P 4a 2bc 3 |
| Residual factor for all reflections | 0.0478 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202939 (current) | 2017-11-08 | cif/ Adding structures of 7044697, 7044698 via cif-deposit CGI script. |
7044698.cif |
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