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Information card for entry 1565986
Preview
Coordinates | 1565986.cif |
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Structure factors | 1565986.hkl |
Original paper (by DOI) | HTML |
Common name | Xylenediaminium bis(tetrafluoroborate) monohydrate |
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Formula | C8 H16 B2 F8 N2 O |
Calculated formula | C8 H16 B2 F8 N2 O |
SMILES | [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O.[NH3+]Cc1cc(ccc1)C[NH3+] |
Title of publication | Structural characterization, dielectric properties, optical and theoretical DFT study of (C8H14N2)(BF4)2·H2O compound |
Authors of publication | Haddaoui, Souhir; Ouerghi, Zeineb; Arfaoui, Youssef; Maris, Thierry; Kefi, Riadh |
Journal of publication | Journal of the Iranian Chemical Society |
Year of publication | 2021 |
Journal volume | 18 |
Journal issue | 8 |
Pages of publication | 2065 - 2077 |
a | 5.4839 ± 0.0002 Å |
b | 10.9453 ± 0.0003 Å |
c | 23.076 ± 0.0006 Å |
α | 90° |
β | 95.105 ± 0.001° |
γ | 90° |
Cell volume | 1379.59 ± 0.07 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0475 |
Residual factor for significantly intense reflections | 0.0469 |
Weighted residual factors for significantly intense reflections | 0.117 |
Weighted residual factors for all reflections included in the refinement | 0.1177 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.34139 Å |
Diffraction radiation type | GaKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
272063 (current) | 2022-01-16 | cif/ hkl/ Adding structures of 1565986 via cif-deposit CGI script. |
1565986.cif 1565986.hkl |
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Users of the data should acknowledge the original authors of the
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