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Information card for entry 7216617
Preview
| Coordinates | 7216617.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H58 N2 O3 |
|---|---|
| Calculated formula | C31 H58 N2 O3 |
| SMILES | [O-]C1=CC(=O)C(NCCCCCCCCCCCC)=CC1=[NH+]CCCCCCCCCCCC.OC |
| Title of publication | Rapid and facile solvent-free mechanosynthesis in a cell lysis mill: preparation and mechanochemical complexation of aminobenzoquinones |
| Authors of publication | Fang, Yuan; Salamé, Nadime; Woo, Simon; Bohle, D. Scott; Friščić, Tomislav; Cuccia, Louis A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 31 |
| Pages of publication | 7180 |
| a | 6.6943 ± 0.0006 Å |
| b | 15.4475 ± 0.0015 Å |
| c | 15.5647 ± 0.0015 Å |
| α | 94.626 ± 0.001° |
| β | 98.453 ± 0.001° |
| γ | 101.528 ± 0.001° |
| Cell volume | 1549.9 ± 0.3 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 | 0.0917 |
| Residual factor for significantly intense reflections | 0.0724 |
| Weighted residual factors for significantly intense reflections | 0.1856 |
| Weighted residual factors for all reflections included in the refinement | 0.202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216617.cif |
| 180497 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/66. |
7216617.cif |
| 121592 | 2014-08-08 | cif/ Updating files of 7216617 Original log message: Adding full bibliography for 7216617.cif. |
7216617.cif |
| 117675 | 2014-06-15 | cif/ Adding structures of 7216617 via cif-deposit CGI script. |
7216617.cif |
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Users of the data should acknowledge the original authors of the
structural data.