Information card for entry 8000248

Structure parameters

• Formula: C28 H26 N2 O6 S
• Calculated formula: C28 H26 N2 O6 S
• Title of publication: Direct Observation of the Symmetrical and Asymmetrical Protonation States in Molecular Crystals.
• Authors of publication: Ma, Suqian; Zhang, Jibo; Liu, Yingjie; Qian, Jingyu; Xu, Bin; Tian, Wenjing
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 13
• Pages of publication: 3068 - 3072
• a: 8.3018 ± 0.0017 Å
• b: 9.4214 ± 0.0019 Å
• c: 16.293 ± 0.003 Å
• α: 83.45 ± 0.03°
• β: 77.59 ± 0.03°
• γ: 85.73 ± 0.03°
• Cell volume: 1234.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1368
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No