Information card for entry 1554142

Structure parameters

• Common name: 1-deazahypoxanthine
• Chemical name: 1,4-dihydro-7H-imidazo[4,5-b]pyridin-7-one
• Formula: C6 H9 N3 O3
• Calculated formula: C6 H9 N3 O3
• SMILES: C1=CNc2c(C1=O)[nH]cn2.O.O
• Title of publication: Self-Assembly of 1-Deazahypoxanthine: Cooperativity of Hydrogen-Bonding and Stacking Interactions
• Authors of publication: Hirao, Yasukazu; Seo, Shiori; Kubo, Takashi
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2019
• Journal volume: 123
• Journal issue: 34
• Pages of publication: 20928
• a: 4.6883 ± 0.0012 Å
• b: 21.471 ± 0.006 Å
• c: 7.82 ± 0.002 Å
• α: 90°
• β: 97.356 ± 0.007°
• γ: 90°
• Cell volume: 780.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No