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Information card for entry 7714756
Preview
| Coordinates | 7714756.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H52 Cl4 Mn2 N20 O |
|---|---|
| Calculated formula | C84 H52 Cl4 Mn2 N20 O |
| SMILES | [Mn]123(O[Mn]456([n]7c8N=c9n6c(=Nc6[n]5c(=Nc5n4c(N=c7c4c8cccc4)c4c5cccc4)c4ccccc64)c4ccccc94)[n]4cn(cc4)C)(n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1c2cccc1)c1ccccc31)c1ccccc61)[n]1cn(cc1)C.Clc1ccccc1Cl.Clc1ccccc1Cl |
| Title of publication | Tuning the visible colour of octahedral manganese(III) phthalocyanines <i>via</i> axial ligand exchange. |
| Authors of publication | McKearney, Declan; MacDonald, Kyle; Kim, Min Suk; Williams, Vance E.; Leznoff, Daniel B. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2024 |
| Journal volume | 53 |
| Journal issue | 3 |
| Pages of publication | 938 - 948 |
| a | 10.2034 ± 0.0003 Å |
| b | 13.0541 ± 0.0004 Å |
| c | 13.5633 ± 0.0004 Å |
| α | 91.015 ± 0.002° |
| β | 109.836 ± 0.002° |
| γ | 91.205 ± 0.002° |
| Cell volume | 1698.42 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.035 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289555 (current) | 2024-02-04 | cif/ Updating files of 7714753, 7714754, 7714755, 7714756, 7714757, 7714758, 7714759 Original log message: Adding full bibliography for 7714753--7714759.cif. |
7714756.cif |
| 288402 | 2023-12-19 | cif/ Adding structures of 7714753, 7714754, 7714755, 7714756, 7714757, 7714758, 7714759 via cif-deposit CGI script. |
7714756.cif |
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Users of the data should acknowledge the original authors of the
structural data.