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Information card for entry 2300601
Preview
| Coordinates | 2300601.cif |
|---|---|
| Structure factors | 2300601.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H19 P S |
|---|---|
| Calculated formula | C26 H19 P S |
| Title of publication | Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering |
| Authors of publication | Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2015 |
| Journal volume | 48 |
| Journal issue | 5 |
| Pages of publication | 1485 - 1497 |
| a | 10.225 ± 0.002 Å |
| b | 12.336 ± 0.003 Å |
| c | 17.371 ± 0.004 Å |
| α | 101.58 ± 0.03° |
| β | 91.21 ± 0.04° |
| γ | 111.99 ± 0.04° |
| Cell volume | 1979.1 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.021 |
| Residual factor for significantly intense reflections | 0.015 |
| Weighted residual factors for all reflections included in the refinement | 0.027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.859 |
| 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. |
2300601.cif 2300601.hkl |
| 181920 | 2016-04-06 | hkl/2/30/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/30/06 |
2300601.cif 2300601.hkl |
| 174899 | 2016-01-24 | cif/ hkl/ Adding structures of 2300588, 2300589, 2300590, 2300591, 2300592, 2300593, 2300594, 2300595, 2300596, 2300597, 2300598, 2300599, 2300600, 2300601, 2300602, 2300603, 2300604, 2300605, 2300606, 2300607, 2300608, 2300609, 2300610 via cif-deposit CGI script. |
2300601.cif 2300601.hkl |
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Users of the data should acknowledge the original authors of the
structural data.