Information card for entry 4036674

Structure parameters

• Common name: DCC_LU40
• Formula: C27 H19 B N2 O
• Calculated formula: C27 H19 B N2 O
• SMILES: o1c2[n](c3ccccc13)[B](n1c3c2cccc3cc1)(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: 10.4924 ± 0.0004 Å
• b: 10.6628 ± 0.0004 Å
• c: 18.416 ± 0.0004 Å
• α: 74.5955 ± 0.0019°
• β: 84.469 ± 0.002°
• γ: 89.0236 ± 0.0013°
• Cell volume: 1977.01 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.102
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No