Information card for entry 8000250

Structure parameters

• Formula: C28 H20 N2
• Calculated formula: C28 H20 N2
• 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: 7.5957 ± 0.0015 Å
• b: 5.7108 ± 0.0011 Å
• c: 22.899 ± 0.005 Å
• α: 90°
• β: 95.95 ± 0.03°
• γ: 90°
• Cell volume: 988 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No