Information card for entry 7061093

Structure parameters

• Formula: C29 H18 Br N3 S2
• Calculated formula: C29 H18 Br N3 S2
• SMILES: Brc1c2nsnc2c(cc1)c1sc(c(c1)C)c1ccc(n2c3ccccc3c3ccccc23)cc1
• Title of publication: Study of a carbazole–bromobenzothiadiazole derived fluorescent molecular rotor: crystal structure, redox activity, and solvatofluorochromic effects
• Authors of publication: Chernick, Erin T.; Abdollahi, Maryam F.; Tabasi, Zahra A.; Junge, Marc J.; Zhao, Yuming
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 2
• Pages of publication: 572 - 581
• a: 9.7483 ± 0.0001 Å
• b: 11.0899 ± 0.0002 Å
• c: 13.2845 ± 0.0001 Å
• α: 94.979 ± 0.001°
• β: 109.185 ± 0.001°
• γ: 114.518 ± 0.001°
• Cell volume: 1191.75 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No