Information card for entry 7150119

Structure parameters

• Formula: C13 H9.43 N3 O
• Calculated formula: C12.9294 H9.42857 N2.98371 O0.994571
• Title of publication: Synthesis of 2-pyridone-fused 2,2'-bipyridine derivatives. An unexpectedly complex solid state structure of 3,6-dimethyl-9H-4,5,9-triazaphenanthren-10-one.
• Authors of publication: Jónsson, Stefán; Arribas, Carlos Solano; Wendt, Ola F.; Siegel, Jay S.; Wärnmark, Kenneth
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 996 - 1001
• a: 10.057 ± 0.002 Å
• b: 13.722 ± 0.003 Å
• c: 15.423 ± 0.003 Å
• α: 72.17 ± 0.03°
• β: 80.39 ± 0.03°
• γ: 86.9 ± 0.03°
• Cell volume: 1997.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2038
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.283
• Weighted residual factors for all reflections included in the refinement: 0.3289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No