Information card for entry 4025296

Structure parameters

• Formula: C17 H13 Cl N4 O4
• Calculated formula: C17 H13 Cl N4 O4
• SMILES: Cl(=O)(=O)(=O)[O-].[n+]12c(nnc3c1cc(Nc1ccccc1)cc3)cccc2
• Title of publication: One-Pot Synthesis of Linearly Fused N-Heterocyles from Their Angular Analogues and Studies of Their Redox and Electrochromic Properties
• Authors of publication: Mominul Sinan; Kumaresh Ghosh; Sreebrata Goswami
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2065 - 2068
• a: 10.676 ± 0.001 Å
• b: 7.2285 ± 0.0007 Å
• c: 20.9474 ± 0.0019 Å
• α: 90°
• β: 94.57 ± 0.003°
• γ: 90°
• Cell volume: 1611.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0574
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No