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Information card for entry 4505311
Preview
| Coordinates | 4505311.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 N2 O2 |
|---|---|
| Calculated formula | C12 H12 N2 O2 |
| SMILES | C12C(=O)NC(NC1=O)(CC2)c1ccccc1 |
| Title of publication | A Systematic Study of the Relationship between Molecular and Crystal Structure among 3,5-Diazabicyclo[2.2.2]octane-2,6-diones |
| Authors of publication | Brewer, Jason T.; Parkin, Sean; Grossman, Robert B. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2004 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 591 |
| a | 6.925 ± 0.0001 Å |
| b | 7.7 ± 0.0002 Å |
| c | 10.473 ± 0.0002 Å |
| α | 104.648 ± 0.0009° |
| β | 103.713 ± 0.0009° |
| γ | 91.751 ± 0.0009° |
| Cell volume | 522.456 ± 0.019 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 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 | 0.0762 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179588 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/53. |
4505311.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505311.cif |
| 51383 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505309, 4505310, 4505311, 4505312, 4505313, 4505314, 4505315, 4505316, 4505317, 4505318 via cif-deposit CGI script. |
4505311.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.