Information card for entry 7123692

Structure parameters

• Chemical name: DPh-D
• Formula: C38 H26 N6
• Calculated formula: C38 H26 N6
• Title of publication: Nitrogen analogues of Chichibabin's and Müller's hydrocarbons with small singlet‒triplet energy gaps
• Authors of publication: Hu, Xiaoguang; Chen, Hanjiao; Zhao, Lei; Miao, Maosheng; Han, Jiayue; Wang, Jun; Guo, Jing; Hu, Yuanyuan; Zheng, Yonghao
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 6.0606 ± 0.0011 Å
• b: 8.5904 ± 0.0019 Å
• c: 13.007 ± 0.003 Å
• α: 90.724 ± 0.017°
• β: 93.87 ± 0.016°
• γ: 96.893 ± 0.018°
• Cell volume: 670.6 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No