Information card for entry 7234514

Structure parameters

• Formula: C25 H18 B N3 O
• Calculated formula: C25 H18 B N3 O
• SMILES: [B]1([n]2c(N=C3N1C(=O)c1c3cccc1)cccc2)(c1ccccc1)c1ccccc1
• Title of publication: Asymmetric boron-complexes containing keto-isoindolinyl and pyridyl groups: solvatochromic fluorescence, efficient solid-state emission and DFT calculations
• Authors of publication: Yanping Wu; Hua Lu; Sisi Wang; Zhifang Li; Zhen Shen
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 12281 - 12289
• a: 8.3411 ± 0.0004 Å
• b: 9.4833 ± 0.0005 Å
• c: 14.627 ± 0.0008 Å
• α: 95.749 ± 0.001°
• β: 105.792 ± 0.001°
• γ: 113.993 ± 0.001°
• Cell volume: 987.46 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No