Information card for entry 7208319

Structure parameters

• Formula: C31 H22 N6
• Calculated formula: C31 H22 N6
• SMILES: n1c(cc(c2ccc(cc2)/C=C/c2ccc(n3ncnc3)cc2)cc1c1ccccn1)c1ncccc1
• Title of publication: A new 2,2′:6′,2′′-terpyridine-based ligand and its complexes: structures, photophysical properties and DFT calculations to evaluate the halogen effect on the TPA
• Authors of publication: Zhou, Fei-Xia; Zheng, Zheng; Zhou, Hong-Ping; Ke, Wei-Zai; Wang, Jian-Qing; Yu, Zhi-Peng; Jin, Feng; Yang, Jia-Xiang; Wu, Jie-Ying; Tian, Yu-Peng
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 5613
• a: 9.5127 ± 0.0019 Å
• b: 46.843 ± 0.009 Å
• c: 11.521 ± 0.002 Å
• α: 90°
• β: 113.441 ± 0.003°
• γ: 90°
• Cell volume: 4710.1 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2022
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.2197
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No