Information card for entry 4037702

Structure parameters

• Common name: 3 in manuscript
• Formula: C16 H18 B Br O2
• Calculated formula: C16 H18 B Br O2
• SMILES: Brc1cccc2cccc(B3OC(C(O3)(C)C)(C)C)c12
• 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: 13.1789 ± 0.0004 Å
• b: 13.9012 ± 0.0005 Å
• c: 16.9206 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3099.9 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No