Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4513137
Preview
Coordinates | 4513137.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | benperidol acetonitrile solvate |
---|---|
Chemical name | 1-{1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl} -1,3-dihydro-2H-benzimidazol-2-one acetonitrile solvate |
Formula | C24 H27 F N4 O2 |
Calculated formula | C24 H27 F N4 O2 |
SMILES | C1(=O)N(c2ccccc2N1)C1CCN(CC1)CCCC(=O)c1ccc(cc1)F.C(#N)C |
Title of publication | Structural Characterization and Rationalization of Formation, Stability, and Transformations of Benperidol Solvates |
Authors of publication | Be̅rziņš, Agris; Skarbulis, Edgars; Actiņš, Andris |
Journal of publication | Crystal Growth & Design |
Year of publication | 2015 |
Journal volume | 15 |
Journal issue | 5 |
Pages of publication | 2337 |
a | 5.565 ± 0.0001 Å |
b | 14.1256 ± 0.0004 Å |
c | 15.0478 ± 0.0005 Å |
α | 109.258 ± 0.0013° |
β | 90.9875 ± 0.0013° |
γ | 100.071 ± 0.002° |
Cell volume | 1095.92 ± 0.05 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0696 |
Residual factor for significantly intense reflections | 0.046 |
Weighted residual factors for significantly intense reflections | 0.1001 |
Weighted residual factors for all reflections included in the refinement | 0.1126 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
Diffraction radiation wavelength | 0.71069 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/4513137.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.