Information card for entry 2020737

Structure parameters

• Chemical name: 5,6-Bis(9<i>H</i>-carbazol-9-yl)benzo[<i>c</i>][1,2,5]thiadiazole
• Formula: C30 H18 N4 S
• Calculated formula: C30 H18 N4 S
• SMILES: s1nc2c(n1)cc(n1c3ccccc3c3ccccc13)c(n1c3ccccc3c3ccccc13)c2
• Title of publication: Crystal structure of 5,6-bis(9<i>H</i>-carbazol-9-yl)benzo[<i>c</i>][1,2,5]thiadiazole: distortion from a hypothetical higher-symmetry structure
• Authors of publication: Averkiev, Boris B.; Davydenko, Iryna; Wang, Xu; Barlow, Stephen; Marder, Seth R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 319 - 324
• a: 8.3617 ± 0.0008 Å
• b: 8.7261 ± 0.0008 Å
• c: 8.859 ± 0.0008 Å
• α: 104.451 ± 0.001°
• β: 94.187 ± 0.001°
• γ: 112.344 ± 0.001°
• Cell volume: 568.69 ± 0.09 ų
• Cell temperature: 215 ± 2 K
• Ambient diffraction temperature: 215 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes