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Information card for entry 7217008
Preview
Coordinates | 7217008.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C9 H11.5 Br0.5 N O2 |
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Calculated formula | C9 H11.5 Br0.5 N O2 |
SMILES | C(=O)([C@H](Cc1ccccc1)[NH3+])O.C(=O)([C@H](Cc1ccccc1)[NH3+])[O-].[Br-] |
Title of publication | l-Phenylalaninel-phenylalaninium bromide ‒ a new nonlinear optical material |
Authors of publication | Surekha, R.; Gunaseelan, R.; Sagayaraj, P.; Ambujam, K. |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 34 |
Pages of publication | 7979 |
a | 5.288 ± 0.0001 Å |
b | 31.171 ± 0.002 Å |
c | 11.312 ± 0.001 Å |
α | 90° |
β | 90.158 ± 0.002° |
γ | 90° |
Cell volume | 1864.6 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0799 |
Residual factor for significantly intense reflections | 0.0578 |
Weighted residual factors for significantly intense reflections | 0.1379 |
Weighted residual factors for all reflections included in the refinement | 0.1475 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7217008.html
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