Information card for entry 4028556

Structure parameters

• Formula: C21 H15 Br N2 S
• Calculated formula: C21 H15 Br N2 S
• SMILES: Brc1cnc(c2ccc(cc2)N(c2ccccc2)c2ccccc2)s1
• Title of publication: Asymmetrical/Symmetrical D-π-A/D-π-D Thiazole-Containing Aromatic Heterocyclic Fluorescent Compounds Having the Same Triphenylamino Chromophores
• Authors of publication: Tao Tao; Bin-Bin Ma; Yu-Xin Peng; Xiao-Xu Wang; Wei Huang; Xiao-Zeng You
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8669 - 8679
• a: 10.0378 ± 0.0009 Å
• b: 10.1977 ± 0.0009 Å
• c: 10.4509 ± 0.0009 Å
• α: 71.289 ± 0.002°
• β: 72.671 ± 0.002°
• γ: 65.066 ± 0.001°
• Cell volume: 902.18 ± 0.14 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No