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Information card for entry 7706489
Preview
| Coordinates | 7706489.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H26 F5 N5 |
|---|---|
| Calculated formula | C31 H26 F5 N5 |
| Title of publication | Synthesis and complexes of a constrained-cavity Schiff-base dipyrrin macrocycle. |
| Authors of publication | van Rees, Karlotta; Love, Jason B. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2021 |
| Journal volume | 50 |
| Journal issue | 5 |
| Pages of publication | 1610 - 1613 |
| a | 10.0603 ± 0.0002 Å |
| b | 9.3452 ± 0.0002 Å |
| c | 14.9643 ± 0.0003 Å |
| α | 90° |
| β | 103.994 ± 0.001° |
| γ | 90° |
| Cell volume | 1365.12 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0593 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.1031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301878 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure. |
7706489.cif |
| 262618 | 2021-03-05 | cif/ Updating files of 7706485, 7706486, 7706487, 7706488, 7706489 Original log message: Adding full bibliography for 7706485--7706489.cif. |
7706489.cif |
| 261179 | 2021-01-24 | cif/ Adding structures of 7706485, 7706486, 7706487, 7706488, 7706489 via cif-deposit CGI script. |
7706489.cif |
All data in the COD and the database itself are dedicated to the
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CC0
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.
Users of the data should acknowledge the original authors of the
structural data.