Information card for entry 7127783

Structure parameters

• Formula: C84 H87 Cl9 N12
• Calculated formula: C84 H87 Cl9 N12
• SMILES: C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.c12c3c(c(c(C(=c4c(c(c(c5ccc(c6c(c(c(C(=c7c(c(c(c8ccc(c9c(c(c(=C(c%10c(c(c(c(cc1)nn2)[nH]%10)CC)CC)c1ccccc1)n9)CC)CC)nn8)n7)CC)CC)c1ccccc1)[nH]6)CC)CC)nn5)n4)CC)CC)c1ccccc1)[nH]3)CC)CC
• Title of publication: Pyridazine-bridged expanded rosarin and semi-rosarinogen.
• Authors of publication: Xu, Kui; Zhang, Xiaoshuai; Liu, Guopeng; Ma, Wanzun; Yin, Yu; Yin, Ying; Chen, Xi; Zhao, Xinyun; Sessler, Jonathan L.; Zhang, Zhan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 12
• Pages of publication: 1486 - 1489
• a: 11.8725 ± 0.0002 Å
• b: 16.7463 ± 0.0003 Å
• c: 42.5496 ± 0.0008 Å
• α: 90°
• β: 94.892 ± 0.001°
• γ: 90°
• Cell volume: 8428.9 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.15 K
• Number of distinct elements: 4
• 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: 0.0895
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.2152
• Weighted residual factors for all reflections included in the refinement: 0.226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No