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Information card for entry 7119165
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| Coordinates | 7119165.cif |
|---|
| Chemical name | Cyheptamiede Form-III |
|---|---|
| Formula | C16 H15 N O |
| Calculated formula | C16 H15 N O |
| SMILES | O=C(N)C1c2ccccc2CCc2ccccc12 |
| Title of publication | Isomorphous template induced crystallisation: a robust method for the targeted crystallisation of computationally predicted metastable polymorphs |
| Authors of publication | Vijay K. Srirambhatla; Rui Guo; Sarah L. Price; Alastair J. Florence |
| Journal of publication | Chem.Commun. |
| Year of publication | 2016 |
| Journal volume | 52 |
| Pages of publication | 7384 |
| a | 9.0171 ± 0.0005 Å |
| b | 11.0071 ± 0.0006 Å |
| c | 23.9483 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2376.9 ± 0.2 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| 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 | 0.0518 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for all reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.0465 |
| Weighted residual factors for all reflections included in the refinement | 0.0445 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8911 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186021 (current) | 2016-08-26 | cif/ Adding structures of 7119165 via cif-deposit CGI script. |
7119165.cif |
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