Information card for entry 2222421

Structure parameters

• Chemical name: Bis(benzothiazol-2-ylmethyl)amine
• Formula: C16 H13 N3 S2
• Calculated formula: C16 H13 N3 S2
• SMILES: C(c1nc2ccccc2s1)NCc1nc2ccccc2s1
• Title of publication: Bis(benzothiazol-2-ylmethyl)amine
• Authors of publication: Zhang, Yong; Zhao, Bi-lin; Zhang, Shi-lei; Qu, Yuan; Xia, Xian-you
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1674
• a: 7.8478 ± 0.0005 Å
• b: 5.8042 ± 0.0003 Å
• c: 16.1548 ± 0.0009 Å
• α: 90°
• β: 97.91 ± 0.001°
• γ: 90°
• Cell volume: 728.85 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes