Information card for entry 2023340

Structure parameters

• Common name: <i>anti</i>-4-(1^9^<i>H</i>,5^9^<i>H</i>-3-Aza-1,5(3,9)-dicarbazolacyclooctaphane-3-yl)benzonitrile (host molecule) dichloromethane monosolvate
• Chemical name: 10-(4-Cyanophenyl)-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 dichloromethane monosolvate
• Formula: C37 H30 Cl2 N4
• Calculated formula: C37 H30 Cl2 N4
• SMILES: ClCCl.n12c3ccccc3c3c1ccc(c3)CN(c1ccc(cc1)C#N)Cc1ccc3n(c4c(c3c1)cccc4)CCC2
• Title of publication: Synthesis and crystal structure of anti-10-(4-cyanophenyl)-10,11,22,23-tetrahydro-9H,21H-5,8:15,12-bis(metheno)[1,5,11]triazacyclohexadecino[1,16-a:5,6-a′]diindole dichloromethane monosolvate
• Authors of publication: Kubono, Koji; Tani, Keita; Kashiwagi, Yukiyasu
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 1
• Pages of publication: 20 - 23
• a: 9.8527 ± 0.0001 Å
• b: 28.716 ± 0.0003 Å
• c: 10.7754 ± 0.0001 Å
• α: 90°
• β: 109.085 ± 0.002°
• γ: 90°
• Cell volume: 2881.11 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• 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: 0.0374
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No