Information card for entry 4517012

Structure parameters

• Formula: C16 H20 N2 O5 S
• Calculated formula: C16 H20 N2 O5 S
• 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: 6.7039 ± 0.0012 Å
• b: 10.6697 ± 0.0018 Å
• c: 22.602 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1616.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No