Information card for entry 7112366

Structure parameters

• Formula: C37 H40 B2 F2 N2
• Calculated formula: C37 H40 B2 F2 N2
• SMILES: F[B]1(F)[n]2c(=C(c3n1c(cc3C)C)c1ccc(B(c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)cc1)c(cc2C)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: 18.77 ± 0.002 Å
• b: 9.856 ± 0.0013 Å
• c: 16.662 ± 0.002 Å
• α: 90°
• β: 90.167 ± 0.008°
• γ: 90°
• Cell volume: 3082.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.189
• Residual factor for significantly intense reflections: 0.139
• Weighted residual factors for significantly intense reflections: 0.3285
• Weighted residual factors for all reflections included in the refinement: 0.3567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108795
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No