Information card for entry 7247674

Structure parameters

• Chemical name: Rho-NIS
• Formula: C44 H44 N4 O2 S2
• Calculated formula: C44 H44 N4 O2 S2
• SMILES: S=C1N(C(=S)c2c3c1cccc3c(N1C3(c4c(Oc5cc(N(CC)CC)ccc35)cc(N(CC)CC)cc4)c3c(C1=O)cccc3)cc2)CCCC
• 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: 10.1465 ± 0.0004 Å
• b: 12.0918 ± 0.0006 Å
• c: 16.0775 ± 0.0006 Å
• α: 71.168 ± 0.001°
• β: 85.399 ± 0.001°
• γ: 83.566 ± 0.002°
• Cell volume: 1853.15 ± 0.14 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: 0.132
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No