Information card for entry 1559974

Structure parameters

• Chemical name: 10,12-dimethoxy-7-phenyl-5H,7H-7λ4,14λ4-benzo[d]benzo[5,6][1,3,2]oxazaborinino[2,3-b][1,3,2]oxazaborinin-5-one
• Formula: C22 H18 B N O5
• Calculated formula: C22 H18 B N O5
• SMILES: O1c2c(C=[N]3c4c(cccc4)C(=O)O[B]13c1ccccc1)c(OC)cc(OC)c2
• Title of publication: Multicomponent Synthesis of Luminescent Iminoboronates.
• Authors of publication: Guieu, Samuel; Esteves, Cátia I C; Rocha, João; Silva, Artur M. S.
• Journal of publication: Molecules (Basel, Switzerland)
• Year of publication: 2020
• Journal volume: 25
• Journal issue: 24
• Pages of publication: 6039
• a: 8.882 ± 0.0006 Å
• b: 11.638 ± 0.0007 Å
• c: 18.0177 ± 0.001 Å
• α: 90°
• β: 100.305 ± 0.002°
• γ: 90°
• Cell volume: 1832.42 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1052
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No