Information card for entry 4517014

Structure parameters

• Formula: C14 H14 Br N3 O4 S
• Calculated formula: C14 H14 Br N3 O4 S
• SMILES: Brc1nc(c2n(C)c3c([n+]2C)cccc3)ccc1.S(=O)(=O)(O)[O-]
• Title of publication: Benzimidazolines Convert Sulfur Dioxide to Bisulfate at Room Temperature and Atmospheric Pressure Utilizing Aerial Oxygen
• Authors of publication: Mehrotra, Sonam; Raje, Sakthi; Jain, Anant Kumar; Angamuthu, Raja
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 6322
• a: 7.907 ± 0.005 Å
• b: 8.536 ± 0.005 Å
• c: 11.911 ± 0.005 Å
• α: 83.119 ± 0.005°
• β: 78.561 ± 0.005°
• γ: 83.567 ± 0.005°
• Cell volume: 779.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No