Information card for entry 4036116

Structure parameters

• Formula: C24 H20 N6 O2
• Calculated formula: C24 H20 N6 O2
• SMILES: C1(=O)N(Cc2ccccc2)C=NN1c1cc(ccc1)N1C(=O)N(C=N1)Cc1ccccc1
• Title of publication: Anion receptors based on halogen bonding with halo-1,2,3-triazoliums.
• Authors of publication: Tepper, Ronny; Schulze, Benjamin; Jäger, Michael; Friebe, Christian; Scharf, Daniel H.; Görls, Helmar; Schubert, Ulrich S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 3139 - 3150
• a: 24.4902 ± 0.0007 Å
• b: 7.3248 ± 0.0002 Å
• c: 12.2729 ± 0.0004 Å
• α: 90°
• β: 114.913 ± 0.002°
• γ: 90°
• Cell volume: 1996.72 ± 0.11 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No