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Information card for entry 7241180
Preview
Coordinates | 7241180.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18.5 H17 N4 O3 |
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Calculated formula | C18.5 H17 N4 O3 |
Title of publication | Invitation to Submit: The Cambridge Structural Database - A wealth of knowledge gained from a million structures Optimization and comparison of statistical tools for the prediction of multicomponent forms of a molecule: the antiretroviral Nevirapine as a case study |
Authors of publication | Nunes Costa, Rogeria; Choquesillo-Lazarte, Duane; Cuffini, Silvia Lucia; Pidcock, Elna; Infantes, Lourdes |
Journal of publication | CrystEngComm |
Year of publication | 2020 |
a | 7.101 ± 0.0003 Å |
b | 9.4938 ± 0.0004 Å |
c | 12.0005 ± 0.0005 Å |
α | 95.619 ± 0.002° |
β | 92.881 ± 0.002° |
γ | 99.035 ± 0.002° |
Cell volume | 793.37 ± 0.06 Å3 |
Cell temperature | 120.04 K |
Ambient diffraction temperature | 120 ± 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 | 0.1395 |
Residual factor for significantly intense reflections | 0.0863 |
Weighted residual factors for significantly intense reflections | 0.2049 |
Weighted residual factors for all reflections included in the refinement | 0.2485 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7241180.html
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Users of the data should acknowledge the original authors of the
structural data.