Information card for entry 1503289

Structure parameters

• Formula: C50 H56 Br Cl4 N9
• Calculated formula: C50 H46 Br Cl4 N9
• SMILES: [Br-].ClCCl.ClCCl.[nH+]1c2n(c3nc(n(c4nc(n(c1cc(N1CCCC1)c2)c1ccc(cc1)C)cc(N1CCCC1)c4)c1ccc(cc1)C)cc(N1CCCC1)c3)c1ccc(cc1)C
• Title of publication: Synthesis, characterization, and catalytic reactivity of a highly basic macrotricyclic aminopyridine.
• Authors of publication: Uchida, Natsuko; Taketoshi, Ayako; Kuwabara, Junpei; Yamamoto, Toshihide; Inoue, Yoshiaki; Watanabe, Yu; Kanbara, Takaki
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 22
• Pages of publication: 5242 - 5245
• a: 10.3682 ± 0.0014 Å
• b: 16.537 ± 0.002 Å
• c: 28.698 ± 0.004 Å
• α: 90°
• β: 90.958 ± 0.002°
• γ: 90°
• Cell volume: 4919.8 ± 1.1 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.3464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.361
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No