Information card for entry 7247673

Structure parameters

• Chemical name: NIS-NHAc
• Formula: C18 H18 N2 O S2
• Calculated formula: C18 H18 N2 O S2
• SMILES: S=C1N(CCCC)C(=S)c2c3c1ccc(NC(=O)C)c3ccc2
• Title of publication: The effect of thionation of the carbonyl group on the photophysics of compact spiro rhodamine-naphthalimide electron donor-acceptor dyads: intersystem crossing, charge separation, and electron spin dynamics.
• Authors of publication: Xiao, Xiao; Mu, Tong; Sukhanov, Andrey A.; Zhou, Yihang; Yu, Peiran; Yu, Fabiao; Elmali, Ayhan; Zhao, Jianzhang; Karatay, Ahmet; Voronkova, Violeta K.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 46
• Pages of publication: 31667 - 31682
• a: 9.2114 ± 0.0004 Å
• b: 13.4808 ± 0.0006 Å
• c: 14.52 ± 0.0007 Å
• α: 76.969 ± 0.002°
• β: 75.035 ± 0.001°
• γ: 72.648 ± 0.001°
• Cell volume: 1640.93 ± 0.13 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No