Information card for entry 7112368

Structure parameters

• Formula: C35 H36 B2 F2 N2
• Calculated formula: C35 H36 B2 F2 N2
• SMILES: [B]1(F)(F)[n]2c(ccc2=C(c2n1c(cc2)C)c1ccc(B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cc1)C
• Title of publication: Dual emissive borane-BODIPY dyads: molecular conformation control over electronic properties and fluorescence response towards fluoride ions.
• Authors of publication: Swamy, Chinna Ayya P.; Mukherjee, Sanjoy; Thilagar, Pakkirisamy
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 10
• Pages of publication: 993 - 995
• a: 36.823 ± 0.008 Å
• b: 8.3144 ± 0.0017 Å
• c: 9.787 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2996.4 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.2095
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108797
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No