Information card for entry 7053217

Structure parameters

• Chemical name: 2-((4-(dibutylamino)phenyl)ethynyl)-6,6-diphenyl-6H-benzo[e]benzo[4,5] oxazolo[3,2-c][1,3,2]oxazaborinin-7-ium-6-uide
• Formula: C41 H39 B N2 O2
• Calculated formula: C41 H39 B N2 O2
• Title of publication: Synthesis of luminescent BPh2-coordinated 2-(2′-hydroxyphenyl)benzoxazole (HBO)
• Authors of publication: Massue, Julien; Retailleau, Pascal; Ulrich, Gilles; Ziessel, Raymond
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 4
• Pages of publication: 1224
• a: 18.9987 ± 0.0003 Å
• b: 14.3343 ± 0.0003 Å
• c: 25.2809 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6884.8 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.098
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.2191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No