Information card for entry 7125718

Structure parameters

• Formula: C45 H42 B F2 N3 O2 S
• Calculated formula: C45 H42 B F2 N3 O2 S
• Title of publication: An exceptionally long-lived triplet state of red light-absorbing compact phenothiazine-styrylBodipy electron donor/acceptor dyads: a better alternative to the heavy atom-effect?
• Authors of publication: Hou, Yuqi; Liu, Qingyun; Zhao, Jianzhang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 11
• Pages of publication: 1721 - 1724
• a: 8.3719 ± 0.0008 Å
• b: 11.6265 ± 0.0012 Å
• c: 21.171 ± 0.002 Å
• α: 91.635 ± 0.008°
• β: 97.842 ± 0.007°
• γ: 102.352 ± 0.007°
• Cell volume: 1990.6 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1914
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.2426
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No