Information card for entry 4033737

Structure parameters

• Formula: C25 H12 N3 O4
• Calculated formula: C25 H12 N3 O4
• SMILES: C1(=O)c2n[n+](c3c(c2C(=O)c2ccccc12)C(=O)c1ccccc1C3=O)c1ncccc1
• Title of publication: Redox Cascades and Making of a C-C Bond: 1,2-Benzodiazinyl Radicals and a Copper Complex of a Benzodiazine.
• Authors of publication: Mondal, Sandip; Bera, Sachinath; Ghosh, Prasanta
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 1871 - 1881
• a: 8.3641 ± 0.0003 Å
• b: 11.0149 ± 0.0004 Å
• c: 12.0162 ± 0.0007 Å
• α: 111.834 ± 0.003°
• β: 108.756 ± 0.003°
• γ: 98.247 ± 0.002°
• Cell volume: 928.48 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.094
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No