Information card for entry 7225907

Structure parameters

• Common name: 9-methyladenine dihexafluoro-2-propanol solvate
• Chemical name: 9-methyladenine di-1,1,1,3,3,3-hexafluoro-2-propanol solvate
• Formula: C12 H11 F12 N5 O2
• Calculated formula: C12 H11 F12 N5 O2
• SMILES: n1cnc2c(c1N)ncn2C.OC(C(F)(F)F)C(F)(F)F.OC(C(F)(F)F)C(F)(F)F
• Title of publication: Watson‒Crick base pairing in 9-methyladenine and ethylene-9,9′-diadenine structures with close to 70% solvent content
• Authors of publication: Qi, L.; Gundersen, L.-L.; Chamgordani, E. J.; Görbitz, C. H.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 34
• Pages of publication: 6352
• a: 12.15 ± 0.003 Å
• b: 12.921 ± 0.003 Å
• c: 13.546 ± 0.003 Å
• α: 113.938 ± 0.005°
• β: 101.075 ± 0.006°
• γ: 96.166 ± 0.006°
• Cell volume: 1866.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0991
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No