Information card for entry 7023644

Structure parameters

• Formula: C10 H8 N4 O
• Calculated formula: C10 H8 N4 O
• SMILES: c1(ncnc2n(C)cnc12)c1ccco1
• Title of publication: 6-Substituted purines containing thienyl or furyl substituents as artificial nucleobases for metal-mediated base pairing.
• Authors of publication: Sinha, Indranil; Kösters, Jutta; Hepp, Alexander; Müller, Jens
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 45
• Pages of publication: 16080 - 16089
• a: 7.4259 ± 0.0002 Å
• b: 17.6396 ± 0.0005 Å
• c: 6.8688 ± 0.0002 Å
• α: 90°
• β: 98.245 ± 0.002°
• γ: 90°
• Cell volume: 890.44 ± 0.04 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No