Information card for entry 7210464

Structure parameters

• Common name: 1,3-Bis(4,6-dimethyl sulfanyl-1H-pyrazolo(3,4-d) pyrimidin-1- yl)-2-methylenyl propane
• 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 ų
• 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