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Information card for entry 1544305
Preview
Coordinates | 1544305.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H20 N2 O0 |
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Calculated formula | C20 H20 N2 |
SMILES | n1ccc(cc1)c1c(c(c(c(c1C)C)c1ccncc1)C)C |
Title of publication | Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds |
Authors of publication | Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J. |
Journal of publication | IUCrJ |
Year of publication | 2016 |
Journal volume | 3 |
Journal issue | 6 |
a | 21.105 ± 0.004 Å |
b | 6.5848 ± 0.0011 Å |
c | 11.241 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1562.2 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.1286 |
Residual factor for significantly intense reflections | 0.0745 |
Weighted residual factors for significantly intense reflections | 0.1295 |
Weighted residual factors for all reflections included in the refinement | 0.1467 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
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/1544305.html
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