Information card for entry 2242225

Structure parameters

• Chemical name: 3-Amino-1,6-diethyl-2,5,7-trimethyl-4,4-diphenyl-3a,4a-diaza-4-bora-<i>s</i>-indacene
• Formula: C28 H32 B N3
• Calculated formula: C28 H32 B N3
• SMILES: n12c(N)c(c(c1C=c1[n](c(c(c1C)CC)C)[B]2(c1ccccc1)c1ccccc1)CC)C
• Title of publication: Crystal structure and solvent-dependent behaviours of 3-amino-1,6-diethyl-2,5,7-trimethyl-4,4-diphenyl-3a,4a-diaza-4-bora-<i>s</i>-indacene
• Authors of publication: Yang, Lijing; Drew, Brett; Yalagala, Ravi Shekar; Chaviwala, Rameez; Simionescu, Razvan; Lough, Alan J.; Yan, Hongbin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 378 - 382
• a: 9.4938 ± 0.0007 Å
• b: 11.5325 ± 0.0008 Å
• c: 11.3739 ± 0.0009 Å
• α: 90°
• β: 109.557 ± 0.002°
• γ: 90°
• Cell volume: 1173.45 ± 0.15 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes