Information card for entry 7242563

Structure parameters

• Common name: TBOP
• Chemical name: 2,8-bis((E)-2-(pyridin-2-yl)vinyl)-6H,12H-5,11-methanodibenzo[b,f][1,5]diazocine
• Formula: C29 H24 N4
• Calculated formula: C29 H24 N4
• SMILES: n1ccccc1/C=C/c1cc2c(N3CN(C2)c2c(C3)cc(cc2)/C=C/c2ncccc2)cc1
• Title of publication: Design, synthesis, and characterization of pyridine-containing organic crystals with different substitution positions using solvothermal method
• Authors of publication: Wu, Jiasheng; Zou, Jiacheng; Zhuge, Xiangxue; Jia, Zhitai; Lin, Na; Yuan, Chunxue
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 17
• Pages of publication: 3152 - 3159
• a: 15.6255 ± 0.001 Å
• b: 6.0517 ± 0.0004 Å
• c: 47.672 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4507.9 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No