Information card for entry 4037703

Structure parameters

• Common name: 5 in manuscript
• Formula: C20 H12 Br2
• Calculated formula: C20 H12 Br2
• Title of publication: Synthesis of Blue-Luminescent Seven-Membered Phosphorus Heterocycles
• Authors of publication: Regulska, Elzbieta; Ruppert, Heiko; Rominger, Frank; Romero-Nieto, Carlos
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2019
• a: 17.3124 ± 0.0012 Å
• b: 8.7717 ± 0.0006 Å
• c: 20.9073 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3175 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No