Information card for entry 4024058

Structure parameters

• Formula: C22 H20 B N3 O
• Calculated formula: C22 H20 B N3 O
• SMILES: O(c1cc2n3[n]([B](Nc2cc1)(c1ccccc1)c1ccccc1)ccc3)C
• Title of publication: BORAZANs: Tunable Fluorophores Based on 2-(Pyrazolyl)aniline Chelates of Diphenylboron
• Authors of publication: Brendan J. Liddle; Rosalice M. Silva; Tyler J. Morin; Felipe P. Macedo; Ruchi Shukla; Sergey V. Lindeman; James R. Gardinier
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5637 - 5646
• a: 12.5847 ± 0.0009 Å
• b: 15.0987 ± 0.0011 Å
• c: 9.6289 ± 0.0007 Å
• α: 90°
• β: 98.961 ± 0.001°
• γ: 90°
• Cell volume: 1807.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0595
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No