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Information card for entry 2300336
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Coordinates | 2300336.cif |
---|---|
Original IUCr paper | HTML |
Formula | C15 H14 N2 O2 S |
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Calculated formula | C15 H14 N2 O2 S |
SMILES | [S@](=O)(=NC#N)(c1ccc(OC)cc1)Cc1ccccc1 |
Title of publication | Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist? |
Authors of publication | Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E. |
Journal of publication | Journal of Applied Crystallography |
Year of publication | 2011 |
Journal volume | 44 |
Journal issue | 1 |
Pages of publication | 213 - 215 |
a | 7.7598 ± 0.001 Å |
b | 9.9684 ± 0.0013 Å |
c | 18.231 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1410.2 ± 0.3 Å3 |
Cell temperature | 300 ± 2 K |
Ambient diffraction temperature | 300 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0539 |
Residual factor for significantly intense reflections | 0.0372 |
Weighted residual factors for significantly intense reflections | 0.0759 |
Weighted residual factors for all reflections included in the refinement | 0.0814 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2300336.html
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Users of the data should acknowledge the original authors of the
structural data.