Information card for entry 7705726

Structure parameters

• Formula: C35 H33 N5
• Calculated formula: C35 H33 N5
• SMILES: N1Cc2c(NCc3c(NCc4c(NCc5c(/N=C/c6c1cccc6)cccc5)cccc4)cccc3)cccc2
• Title of publication: Aza-crown compounds synthesised by the self-condensation of 2-amino-benzyl alcohol over a pincer ruthenium catalyst and applied in the transfer hydrogenation of ketones.
• Authors of publication: Zhang, Shanshan; Wang, Zheng; Cao, Qianrong; Yue, Erlin; Liu, Qingbin; Ma, Yanping; Liang, Tongling; Sun, Wen-Hua
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 44
• Pages of publication: 15821 - 15827
• a: 18 ± 0.004 Å
• b: 7.9196 ± 0.0016 Å
• c: 19.361 ± 0.004 Å
• α: 90°
• β: 93.93 ± 0.03°
• γ: 90°
• Cell volume: 2753.5 ± 1 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0923
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0387
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No