Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2300569
Preview
| Coordinates | 2300569.cif |
|---|---|
| Structure factors | 2300569.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H26 Mg N4 O4 |
|---|---|
| Calculated formula | C34 H26 Mg N4 O4 |
| SMILES | [Mg]12([N]3=C(Oc4c3c(C)ccc4)C=C3Oc4c(N13)c(ccc4)C)N1c3c(C)cccc3OC1=CC1Oc3c([N]2=1)c(C)ccc3 |
| Title of publication | An empirical correction for the influence of low-energy contamination |
| Authors of publication | Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2015 |
| Journal volume | 48 |
| Journal issue | 6 |
| Pages of publication | 1907 - 1913 |
| a | 11.3182 ± 0.0014 Å |
| b | 14.9745 ± 0.0018 Å |
| c | 16.744 ± 0.002 Å |
| α | 90° |
| β | 93.044 ± 0.002° |
| γ | 90° |
| Cell volume | 2833.8 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0499 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1046 |
| Weighted residual factors for all reflections included in the refinement | 0.1112 |
| 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 | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301808 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/30 Each referenced PubChem compound corresponds to the full crystal structure. |
2300569.cif 2300569.hkl |
| 181919 | 2016-04-06 | hkl/2/30/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/30/05 |
2300569.cif 2300569.hkl |
| 170611 | 2015-11-29 | cif/ hkl/ Adding structures of 2300559, 2300560, 2300561, 2300562, 2300563, 2300564, 2300565, 2300566, 2300567, 2300568, 2300569, 2300570, 2300571, 2300572, 2300573, 2300574, 2300575 via cif-deposit CGI script. |
2300569.cif 2300569.hkl |
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.