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Information card for entry 7210464
Preview
Coordinates | 7210464.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 1,3-Bis(4,6-dimethyl sulfanyl-1H-pyrazolo(3,4-d) pyrimidin-1- yl)-2-methylenyl propane |
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Chemical name | 1,3-Bis(4,6-dimethyl sulfanyl-1H-pyrazolo[3,4-d] pyrimidin-1-yl)-2-methylenyl propane |
Formula | C18 H20 N8 S4 |
Calculated formula | C18 H20 N8 S4 |
SMILES | c1c2c(nc(nc2n(CC(=C)Cn2c3c(c(nc(n3)SC)SC)cn2)n1)SC)SC |
Title of publication | An alternative to ‘propylene/Leonard linker’ for studying arene interactions in flexible pyrazolo[3,4-d]pyrimidine core based models both at molecular and supramolecular levels |
Authors of publication | Avasthi, Kamlakar; Ansari, Amantullah; Kant, Ruchir; Maulik, Prakas R.; Ravikumar, Krishnan; Chattopadhyay, Partha; Adhikary, Nirmal D. |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 6 |
Pages of publication | 2039 |
a | 9.122 ± 0.005 Å |
b | 9.56 ± 0.005 Å |
c | 14.181 ± 0.005 Å |
α | 102.828 ± 0.005° |
β | 102.183 ± 0.005° |
γ | 107.82 ± 0.005° |
Cell volume | 1094.9 ± 0.9 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 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 | 0.0397 |
Residual factor for significantly intense reflections | 0.0369 |
Weighted residual factors for significantly intense reflections | 0.099 |
Weighted residual factors for all reflections included in the refinement | 0.1017 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7210464.html
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Users of the data should acknowledge the original authors of the
structural data.