Information card for entry 7053216

Structure parameters

• Chemical name: 3-(diethylamino)-6,6-diphenyl-6H-benzo[e]benzo[4,5]oxazolo[3,2-c] [1,3,2]oxazaborinin-7-ium-6-uide
• Formula: C29 H27 B N2 O2
• Calculated formula: C29 H27 B N2 O2
• SMILES: O1c2c(c3oc4ccccc4[n]3[B]1(c1ccccc1)c1ccccc1)ccc(N(CC)CC)c2
• 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: 14.402 ± 0.0002 Å
• b: 8.9147 ± 0.0001 Å
• c: 18.3569 ± 0.0012 Å
• α: 90°
• β: 92.158 ± 0.007°
• γ: 90°
• Cell volume: 2355.16 ± 0.16 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No