Information card for entry 2228150

Structure parameters

• Chemical name: 2,2'-(Propane-2,2-diyl)dibenzothiazole
• Formula: C17 H14 N2 S2
• Calculated formula: C17 H14 N2 S2
• SMILES: CC(c1nc2c(s1)cccc2)(c1nc2c(s1)cccc2)C
• Title of publication: 2,2'-(Propane-2,2-diyl)dibenzothiazole
• Authors of publication: Knapp, Spring Melody M.; Zakharov, Lev N.; Tyler, David R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2520
• a: 10.3791 ± 0.0013 Å
• b: 11.8832 ± 0.0015 Å
• c: 12.3391 ± 0.0015 Å
• α: 86.73 ± 0.002°
• β: 78.048 ± 0.002°
• γ: 80.779 ± 0.002°
• Cell volume: 1469.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes