Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7247599
Preview
| Coordinates | 7247599.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H47 F6 Fe |
|---|---|
| Calculated formula | C46 H40 F6 Fe |
| Title of publication | In the pursuit of a ‘disappearing’ anhydrous phase of the antipyrine–dipicolinic acid (ANT–DPA) co-crystal: explained through relative stability and charge density analyses |
| Authors of publication | Akram, Sehrish; Mehmood, Arshad; Noureen, Sajida; Ahmed, Maqsood |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 46 |
| Pages of publication | 6478 - 6488 |
| a | 11.3155 ± 0.0001 Å |
| b | 17.9907 ± 0.0002 Å |
| c | 20.6727 ± 0.0002 Å |
| α | 90° |
| β | 98.456 ± 0.001° |
| γ | 90° |
| Cell volume | 4162.67 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0365 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288786 (current) | 2024-01-06 | cif/ Updating files of 7247599, 7247600 Original log message: Adding full bibliography for 7247599--7247600.cif. |
7247599.cif |
| 287181 | 2023-11-01 | cif/ Adding structures of 7247599, 7247600 via cif-deposit CGI script. |
7247599.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.