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Information card for entry 2300560
Preview
| Coordinates | 2300560.cif |
|---|---|
| Structure factors | 2300560.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H18 N2 |
|---|---|
| Calculated formula | C28 H18 N2 |
| SMILES | c12ccccc1c(c1ccccc1n2)/C=C/c1c2c(cccc2)nc2c1cccc2 |
| 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 | 13.5537 ± 0.0016 Å |
| b | 12.2132 ± 0.0015 Å |
| c | 12.6619 ± 0.0015 Å |
| α | 90° |
| β | 118.836 ± 0.002° |
| γ | 90° |
| Cell volume | 1836.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0428 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.107 |
| Weighted residual factors for all reflections included in the refinement | 0.1105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| 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. |
2300560.cif 2300560.hkl |
| 181919 | 2016-04-06 | hkl/2/30/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/30/05 |
2300560.cif 2300560.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. |
2300560.cif 2300560.hkl |
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Users of the data should acknowledge the original authors of the
structural data.