Information card for entry 1529713

Structure parameters

• Formula: C45 H35 B2 F4 N5
• Calculated formula: C45 H35 B2 F4 N5
• SMILES: F[B]1(F)[n]2c(cc(c2=Nc2n1c(c(c2c1ccc(cc1)C)C1=c2[n](ccc2)[B](F)(F)n2c1ccc2)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Directly Connected AzaBODIPY-BODIPY Dyad: Synthesis, Crystal Structure, and Ground- and Excited-State Interactions.
• Authors of publication: Kumar, Sunit; Gobeze, Habtom B.; Chatterjee, Tamal; D'Souza, Francis; Ravikanth, Mangalampalli
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 30
• Pages of publication: 8338 - 8348
• a: 16.679 ± 0.006 Å
• b: 11.552 ± 0.004 Å
• c: 19.833 ± 0.007 Å
• α: 90°
• β: 101.57 ± 0.005°
• γ: 90°
• Cell volume: 3744 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No