Information card for entry 7126192

Structure parameters

• Formula: C28 H17 Br2 N3
• Calculated formula: C28 H17 Br2 N3
• SMILES: Brc1ccc(c2nc(n3c4c(c5c3cccc5)cccc4)nc(c3ccc(Br)cc3)c2)cc1
• Title of publication: White-light emission from a pyrimidine-carbazole conjugate with tunable phosphorescence-fluorescence dual emission and multicolor emission switching.
• Authors of publication: Ishi-I, Tsutomu; Tanaka, Honoka; Park, In Seob; Yasuda, Takuma; Kato, Shin-Ichiro; Ito, Mitsunori; Hiyoshi, Hidetaka; Matsumoto, Taisuke
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 29
• Pages of publication: 4051 - 4054
• a: 5.3634 ± 0.0003 Å
• b: 15.7657 ± 0.0007 Å
• c: 25.1499 ± 0.0011 Å
• α: 90°
• β: 94.964 ± 0.004°
• γ: 90°
• Cell volume: 2118.64 ± 0.18 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1929
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No