Information card for entry 4028044

Structure parameters

• Formula: C14 H18 Br2 N2 S2
• Calculated formula: C14 H18 Br2 N2 S2
• SMILES: Brc1c(CCCC)nc(c2nc(c(s2)Br)CCCC)s1
• Title of publication: Coplanar Bithiazole-Centered Heterocyclic Aromatic Fluorescent Compounds Having Different Donor/Acceptor Terminal Groups
• Authors of publication: Tao Tao; Yu-Xin Peng; Wei Huang; Xiao-Zeng You
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2472 - 2481
• a: 5.142 ± 0.001 Å
• b: 8.5329 ± 0.0017 Å
• c: 9.86 ± 0.002 Å
• α: 84.688 ± 0.003°
• β: 83.755 ± 0.002°
• γ: 85.838 ± 0.003°
• Cell volume: 427.35 ± 0.15 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: 0.0574
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No