Information card for entry 2020944

Structure parameters

• Common name: 1,4-Bis(1,3-diazaazulen-2-yl)benzene
• Chemical name: 2-[4-(Cyclohepta[<i>d</i>]imidazol-2-yl)phenyl]cyclohepta[<i>d</i>]imidazole
• Formula: C22 H14 N4
• Calculated formula: C22 H14 N4
• SMILES: n1c(nc2c1ccccc2)c1ccc(c2nc3c(n2)ccccc3)cc1
• Title of publication: Synthesis, crystal structure and photophysical properties of 1,4-bis(1,3-diazaazulen-2-yl)benzene: a new π building block
• Authors of publication: Sun, Peili; Zhang, Zongyao; Luo, Hongxia; Zhang, Pu; Qin, Yujun; Guo, Zhi-Xin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• a: 3.761 ± 0.0003 Å
• b: 13.2538 ± 0.0009 Å
• c: 18.8657 ± 0.0019 Å
• α: 90°
• β: 91.226 ± 0.009°
• γ: 90°
• Cell volume: 940.19 ± 0.14 ų
• Cell temperature: 105.6 K
• Ambient diffraction temperature: 105.6 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes