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Information card for entry 2105702
Preview
| Coordinates | 2105702.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C3 H4 O |
|---|---|
| Calculated formula | C3 H4 O |
| SMILES | C=CC=O |
| Title of publication | Significant progress in predicting the crystal structures of small organic molecules ‒ a report on the fourth blind test |
| Authors of publication | Day, Graeme M.; Cooper, Timothy G.; Cruz-Cabeza, Aurora J.; Hejczyk, Katarzyna E.; Ammon, Herman L.; Boerrigter, Stephan X. M.; Tan, Jeffrey S.; Della Valle, Raffaele G.; Venuti, Elisabetta; Jose, Jovan; Gadre, Shridhar R.; Desiraju, Gautam R.; Thakur, Tejender S.; van Eijck, Bouke P.; Facelli, Julio C.; Bazterra, Victor E.; Ferraro, Marta B.; Hofmann, Detlef W. M.; Neumann, Marcus A.; Leusen, Frank J. J.; Kendrick, John; Price, Sarah L.; Misquitta, Alston J.; Karamertzanis, Panagiotis G.; Welch, Gareth W. A.; Scheraga, Harold A.; Arnautova, Yelena A.; Schmidt, Martin U.; van de Streek, Jacco; Wolf, Alexandra K.; Schweizer, Bernd |
| Journal of publication | Acta Crystallographica Section B Structural Science |
| Year of publication | 2009 |
| Journal volume | 65 |
| Journal issue | 2 |
| Pages of publication | 107 - 125 |
| a | 6.97 ± 0.003 Å |
| b | 9.514 ± 0.005 Å |
| c | 9.752 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 646.7 ± 0.6 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.057 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for all reflections | 0.1195 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.4022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2105702.cif |
| 96680 | 2014-01-29 | cif/ Adding structures of 2105702, 2105703, 2105704, 2105705 via cif-deposit CGI script. |
2105702.cif |
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Users of the data should acknowledge the original authors of the
structural data.