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Information card for entry 7226075
Preview
| Coordinates | 7226075.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Na4Cr6]-3 |
|---|---|
| Chemical name | complex 3 |
| Formula | C132 H198 Cr6 N12 Na4 O26 |
| Calculated formula | C132 H198 Cr6 N12 Na4 O26 |
| SMILES | [Cr]12345[O]67[Na]89([O]%10%11[Na]%12%13%146[O]6([Cr]%15%16%17([O]2[Cr]2%18([O](c%19c(C=[N]72)cc(C(C)(C)C)cc%19C(C)(C)C)[Na]27([O]%19[Cr]%20%21%22%23[O]%24[Cr]%25%26([O](c%27c(C=[N]%10%25)cc(C(C)(C)C)cc%27C(C)(C)C)[Na]6([O]%12%26[N]%21=Cc6cc(C(C)(C)C)cc(c%196)C(C)(C)C)([N]#CC)([N]#CC)[O]%15c6c(C=[N]%17[O]%13%182)cc(C(C)(C)C)cc6C(C)(C)C)([O]=C(O[Cr]2%11%24([O]9c6c(C=[N]2[O]%147%22)cc(C(C)(C)C)cc6C(C)(C)C)[O]=C(O%23)C(C)(C)C)C(C)(C)C)OC(=[O]%20)C(C)(C)C)([N]#CC)[N]#CC)([O]=C(O1)C(C)(C)C)OC(=[O]%16)C(C)(C)C)[O]=C(O4)C(C)(C)C)[N]5=Cc1cc(C(C)(C)C)cc(c1[O]38)C(C)(C)C)([N]#CC)[N]#CC |
| Title of publication | Solvothermal Synthesis of Discrete Cages and Extended Networks Comprising {Cr(III)3O(O2CR)3(oxime)3}2- (R = H, CH3, C(CH3)3, C14H9) Building Blocks. |
| Authors of publication | Jones, Leigh Fon; Comar, Priyanka; Pitak, Mateusz; Coles, Simon; G. Ryder, Alan; Piligkos, Stergios; Brechin, Euan K.; Houton, Edel |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 26.9779 ± 0.0012 Å |
| b | 26.9779 ± 0.0012 Å |
| c | 71.622 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 45143 ± 4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 167 |
| Hermann-Mauguin space group symbol | R -3 c :H |
| Hall space group symbol | -R 3 2"c |
| Residual factor for all reflections | 0.1972 |
| Residual factor for significantly intense reflections | 0.0907 |
| Weighted residual factors for significantly intense reflections | 0.1937 |
| Weighted residual factors for all reflections included in the refinement | 0.2509 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291143 (current) | 2024-04-09 | cif/7: Fixing Z values and formulae |
7226075.cif |
| 184718 | 2016-07-29 | cif/ Adding structures of 7226072, 7226073, 7226074, 7226075, 7226076 via cif-deposit CGI script. |
7226075.cif |
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Users of the data should acknowledge the original authors of the
structural data.