Information card for entry 2244067

Structure parameters

• Chemical name: <i>anti</i>-10-Butyl-10,11,22,23-tetrahydro-9<i>H</i>,21<i>H</i>-5,8:15,12-bis(metheno)[1,5,11]triazacyclohexadecino[1,16-<i>a</i>:5,6-<i>a</i>']diindole
• Formula: C33 H33 N3
• Calculated formula: C33 H33 N3
• SMILES: n12c3c(cc(cc3)CN(Cc3cc4c(n(c5c4cccc5)CCC2)cc3)CCCC)c2c1cccc2
• Title of publication: Synthesis and crystal structure of <i>anti</i>-10-butyl-10,11,22,23-tetrahydro-9<i>H</i>,21<i>H</i>-5,8:15,12-bis(metheno)[1,5,11]triazacyclohexadecino[1,16-<i>a</i>:5,6-<i>a</i>']diindole
• Authors of publication: Kubono, Koji; Tani, Keita; Kashiwagi, Yukiyasu; Tani, Fumito; Matsumoto, Taisuke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 5
• a: 7.9106 ± 0.0003 Å
• b: 10.4468 ± 0.0004 Å
• c: 15.5735 ± 0.0005 Å
• α: 79.988 ± 0.003°
• β: 77.717 ± 0.003°
• γ: 77.909 ± 0.003°
• Cell volume: 1218.33 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes