Information card for entry 7153358

Structure parameters

• Formula: C12 H8 N2 O
• Calculated formula: C12 H8 N2 O
• SMILES: c1c(ccc2nc3ccccc3nc12)O
• Title of publication: New class of highly stable nonaromatic tautomers.
• Authors of publication: Seillan, Claire; Marsal, Philippe; Siri, Olivier
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 17
• Pages of publication: 3882 - 3887
• a: 18.931 ± 0.001 Å
• b: 4.4136 ± 0.0003 Å
• c: 22.572 ± 0.002 Å
• α: 90°
• β: 96.459 ± 0.002°
• γ: 90°
• Cell volume: 1874 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No