Information card for entry 4036673

Structure parameters

• Formula: C35 H36 B N3
• Calculated formula: C35 H36 B N3
• SMILES: [B]1([n]2c(n(c3ccccc23)CCCCCCCC)c2cccc3ccn1c23)(c1ccccc1)c1ccccc1
• Title of publication: Single Heteroatom Fine-Tuning of the Emissive Properties in Organoboron Complexes with 7-(Azaheteroaryl)indole Systems.
• Authors of publication: Más-Montoya, Miriam; Usea, Laura; Espinosa Ferao, Arturo; Montenegro, María F; Ramírez de Arellano, Carmen; Tárraga, Alberto; Rodríguez-López, José N; Curiel, David
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 3296 - 3302
• a: 12.742 ± 0.003 Å
• b: 14.71 ± 0.003 Å
• c: 29.88 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5601 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2488
• Residual factor for significantly intense reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.2289
• Weighted residual factors for all reflections included in the refinement: 0.315
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No