Information card for entry 7225906

Structure parameters

• Common name: ethylene-9,9'-diadenine
• Chemical name: 9,9'-(1,2-ethanediyl)bis-9H-purin-6-amine tetra-1,1,1,3,3,3-hexafluoro-2-propanol solvate
• Formula: C24 H20 F24 N10 O4
• Calculated formula: C24 H20 F24 N10 O4
• SMILES: c1nc(c2c(n1)n(cn2)CCn1c2c(c(ncn2)N)nc1)N.C(C(C(F)(F)F)O)(F)(F)F.C(C(F)(F)F)(O)C(F)(F)F.C(C(C(F)(F)F)O)(F)(F)F.C(C(C(F)(F)F)O)(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: 7.1752 ± 0.0007 Å
• b: 10.3078 ± 0.001 Å
• c: 12.3995 ± 0.0012 Å
• α: 86.613 ± 0.002°
• β: 87.488 ± 0.002°
• γ: 71.906 ± 0.002°
• Cell volume: 869.89 ± 0.15 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: 0.0506
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No