Information card for entry 1559497

Structure parameters

• Formula: C47 H44 B F2 N3
• Calculated formula: C47 H44 B F2 N3
• Title of publication: Excitation-Wavelength-Dependent Light-Induced Electron Transfer and Twisted Intramolecular Charge Transfer in <i>N</i>,<i>N</i>-Bis(4'-<i>tert</i>-butylbiphenyl-4-yl)aniline Functionalized Borondipyrromethenes.
• Authors of publication: Gangada, Suneel; Ramnagar, Ramya Athira; Sangolkar, Akanksha Ashok; Pawar, Ravinder; Nanubolu, Jagadeesh Babu; Roy, Partha; Giribabu, Lingamallu; Chitta, Raghu
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2020
• Journal volume: 124
• Journal issue: 47
• Pages of publication: 9738 - 9750
• a: 13.5433 ± 0.0006 Å
• b: 14.4891 ± 0.0007 Å
• c: 20.497 ± 0.0009 Å
• α: 90°
• β: 105.986 ± 0.002°
• γ: 90°
• Cell volume: 3866.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1014
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No