Information card for entry 7150543

Structure parameters

• Formula: C28 H18 N2 S3
• Calculated formula: C28 H18 N2 S3
• SMILES: s1c(ccc1N1c2ccccc2Sc2ccccc12)N1c2ccccc2Sc2ccccc12
• Title of publication: First synthesis and electronic properties of diphenothiazine dumbbells bridged by heterocycles
• Authors of publication: Franz, Adam W.; Popa, Larisa N.; Rominger, Frank; Müller, Thomas J. J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 469 - 475
• a: 8.3982 ± 0.0015 Å
• b: 8.7381 ± 0.0016 Å
• c: 17.245 ± 0.003 Å
• α: 83.601 ± 0.005°
• β: 87.923 ± 0.004°
• γ: 62.354 ± 0.004°
• Cell volume: 1113.9 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1005
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No