Information card for entry 1554143

Structure parameters

• Chemical name: 3-benzyl-7-nitro-3H-imidazo[4,5-b]pyridine 4-oxide
• Formula: C13 H10 N4 O3
• Calculated formula: C13 H10 N4 O3
• SMILES: c1cn(c2c(c1N(=O)=O)ncn2Cc1ccccc1)=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: 4.6463 ± 0.0005 Å
• b: 23.585 ± 0.002 Å
• c: 10.7437 ± 0.0012 Å
• α: 90°
• β: 94.214 ± 0.003°
• γ: 90°
• Cell volume: 1174.1 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1167
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No