Information card for entry 1554144

Structure parameters

• Chemical name: 3-benzyl-7-nitro-3H-imidazo[4,5-b]pyridine
• Formula: C13 H10 N4 O2
• Calculated formula: C13 H10 N4 O2
• SMILES: c1cnc2c(c1N(=O)=O)ncn2Cc1ccccc1
• 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: 8.5059 ± 0.0012 Å
• b: 5.7021 ± 0.0008 Å
• c: 12.074 ± 0.002 Å
• α: 90°
• β: 90.569 ± 0.005°
• γ: 90°
• Cell volume: 585.58 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.1131
• Weighted residual factors for significantly intense reflections: 0.3503
• Weighted residual factors for all reflections included in the refinement: 0.3531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No