Information card for entry 1559976

Structure parameters

• Chemical name: 10,12-dihydroxy-7-phenyl-5H,7H-7l4,14l4-benzo[d]benzo[5,6][1,3,2]oxazaborinino[2,3-b][1,3,2]oxazaborinin-5-one
• Formula: C21 H18 B N O6
• Calculated formula: C21 H18 B N O6
• SMILES: c1cc(ccc1)[B]12[N](=Cc3c(cc(O)cc3O1)O)c1c(cccc1)C(=O)O2.CO
• 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: 11.1926 ± 0.0005 Å
• b: 10.5497 ± 0.0005 Å
• c: 15.8352 ± 0.0008 Å
• α: 90°
• β: 91.214 ± 0.002°
• γ: 90°
• Cell volume: 1869.38 ± 0.15 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: 0.0533
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No