Information card for entry 1557759

Structure parameters

• Formula: C45 H34 B2 F4 N4 O2
• Calculated formula: C45 H34 B2 F4 N4 O2
• SMILES: F[B]1(F)[n]2c(=C(c3cc(ccc3OCc3ccccc3)Cc3cc(C4=c5[n](ccc5)[B](F)(F)n5c4ccc5)c(OCc4ccccc4)cc3)c3n1ccc3)ccc2
• Title of publication: Controlling Photophysical Properties of Systems Containing Multiple BODIPY Units Linked by Methylene Bridge
• Authors of publication: Dwivedi, Bhupendra Kumar; Singh, Vishwa Deepak; Pandey, Daya Shankar
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2020
• Journal volume: 124
• Journal issue: 16
• Pages of publication: 9056 - 9067
• a: 10.4967 ± 0.0013 Å
• b: 35.322 ± 0.006 Å
• c: 10.5918 ± 0.0014 Å
• α: 90°
• β: 107.076 ± 0.005°
• γ: 90°
• Cell volume: 3753.9 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.094
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1703
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No