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Information card for entry 2311587
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Coordinates | 2311587.cif |
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Original IUCr paper | HTML |
Chemical name | Bis(2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium) fumarate |
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Formula | C26 H40 N4 O4 S2 |
Calculated formula | C26 H40 N4 O4 S2 |
Title of publication | Hydrogen-bonded mol-ecular salts of reduced benzo-thia-zole derivatives with carboxyl-ates: a robust (8) supra-molecular motif (even when disordered). |
Authors of publication | Shaibah, Mohammed A. E.; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Cordes, David B.; Slawin, Alexandra M. Z.; Harrison, William T. A. |
Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
Year of publication | 2019 |
Journal volume | 75 |
Journal issue | Pt 2 |
Pages of publication | 167 - 174 |
a | 9.0259 ± 0.0006 Å |
b | 14.7314 ± 0.0011 Å |
c | 11.1993 ± 0.0008 Å |
α | 90° |
β | 101.943 ± 0.006° |
γ | 90° |
Cell volume | 1456.87 ± 0.18 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.1297 |
Residual factor for significantly intense reflections | 0.0624 |
Weighted residual factors for significantly intense reflections | 0.1099 |
Weighted residual factors for all reflections included in the refinement | 0.1275 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
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