Information card for entry 1554141

Structure parameters

• Common name: 1-deazahypoxanthine
• Chemical name: 1,4-dihydro-7H-imidazo[4,5-b]pyridin-7-one
• Formula: C8 H9 N3 O3
• Calculated formula: C8 H9 N3 O3
• SMILES: C1=CNc2c(C1=O)[nH]cn2.CC(=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: 4.6102 ± 0.0006 Å
• b: 8.0852 ± 0.0011 Å
• c: 12.4977 ± 0.0014 Å
• α: 83.809 ± 0.006°
• β: 82.68 ± 0.006°
• γ: 82.977 ± 0.006°
• Cell volume: 456.56 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No