Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312169
Preview
| Coordinates | 2312169.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H28 Fe N6 S2 |
|---|---|
| Calculated formula | C38 H28 Fe N6 S2 |
| Title of publication | Structural insight into the cooperativity of spin crossover compounds. |
| Authors of publication | Shahed, H.; Sharma, N.; Angst, M.; Voigt, J.; Perßon, J; Prakash, P.; Törnroos, K W; Chernyshov, D.; Gildenast, H.; Ohl, M.; Saffarini, G.; Grzechnik, A.; Friese, K. |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 5 |
| Pages of publication | 354 - 367 |
| a | 17.3653 ± 0.0002 Å |
| b | 12.3005 ± 0.0001 Å |
| c | 16.9681 ± 0.0001 Å |
| α | 90° |
| β | 115.771 ± 0.001° |
| γ | 90° |
| Cell volume | 3263.92 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0419 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.1097 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.63582 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286839 (current) | 2023-10-07 | cif/ Updating files of 2312165, 2312166, 2312167, 2312168, 2312169, 2312170, 2312171, 2312172, 2312173, 2312174, 2312175, 2312176, 2312177, 2312178, 2312179, 2312180, 2312181, 2312182, 2312183, 2312184, 2312185, 2312186, 2312187, 2312188, 2312189, 2312190, 2312191, 2312192, 2312193, 2312194, 2312195, 2312196, 2312197, 2312198, 2312199, 2312200, 2312201, 2312202, 2312203, 2312204, 2312205, 2312206, 2312207, 2312208, 2312209, 2312210, 2312211, 2312212, 2312213, 2312214, 2312215, 2312216, 2312217, 2312218, 2312219, 2312220, 2312221, 2312222, 2312223, 2312224, 2312225, 2312226, 2312227, 2312228, 2312229, 2312230, 2312231, 2312232, 2312233, 2312234, 2312235, 2312236, 2312237, 2312238, 2312239, 2312240, 2312241, 2312242, 2312243, 2312244, 2312245, 2312246, 2312247, 2312248, 2312249, 2312250, 2312251, 2312252, 2312253, 2312254, 2312255, 2312256, 2312257, 2312258, 2312259, 2312260, 2312261, 2312262, 2312263, 2312264, 2312265, 2312266, 2312267, 2312268, 2312269, 2312270, 2312271, 2312272, 2312273, 2312274 Original log message: Adding full bibliography for 2312165--2312274.cif. |
2312169.cif |
| 285658 | 2023-08-15 | cif/ hkl/ Adding structures of 2312169 via cif-deposit CGI script. |
2312169.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.