Information card for entry 4125169

Structure parameters

• Formula: C30 H21 N2 P S
• Calculated formula: C30 H21 N2 P S
• SMILES: c12ccccc1c1ccccc1n2P(c1ccccc1)(n1c2ccccc2c2ccccc12)=S
• Title of publication: Achieving Optimal Self-Adaptivity for Dynamic Tuning of Organic Semiconductors through Resonance Engineering.
• Authors of publication: Tao, Ye; Xu, Lijia; Zhang, Zhen; Chen, Runfeng; Li, Huanhuan; Xu, Hui; Zheng, Chao; Huang, Wei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 30
• Pages of publication: 9655 - 9662
• a: 9.5544 ± 0.0015 Å
• b: 11.6505 ± 0.0019 Å
• c: 12.0027 ± 0.0019 Å
• α: 72.481 ± 0.002°
• β: 69.051 ± 0.002°
• γ: 73.391 ± 0.002°
• Cell volume: 1165.8 ± 0.3 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: 0.0481
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No