Information card for entry 2241115

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>,<i>N</i>-Tris[(1,3-benzothiazol-2-yl)methyl]amine
• Formula: C26 H23 N4 O0.5 S3
• Calculated formula: C24 H18 N4 S3
• SMILES: s1c(nc2c1cccc2)CN(Cc1sc2ccccc2n1)Cc1sc2ccccc2n1
• Title of publication: Crystal structure of <i>N</i>,<i>N</i>,<i>N</i>-tris[(1,3-benzothiazol-2-yl)methyl]amine
• Authors of publication: Mdluli, Velabo; Golen, James A.; Rheingold, Arnold L.; Manke, David R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: o786 - o787
• a: 6.653 ± 0.0003 Å
• b: 14.3098 ± 0.0006 Å
• c: 14.5822 ± 0.0007 Å
• α: 61.471 ± 0.001°
• β: 88.474 ± 0.002°
• γ: 79.138 ± 0.001°
• Cell volume: 1194.61 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes