Information card for entry 7715695

Structure parameters

• Formula: C49.5 H34 Cl F4 N3 S2
• Calculated formula: C49.5 H34 Cl F4 N3 S2
• SMILES: ClCCl.s1c2c(c3n4c(cc3)=C(c3cc(n(c3)C)[C@H](c3c(F)cccc3F)c3[nH]c([C@@H](c5sc(c24)c1c5)c1ccc(cc1)C)cc3)c1c(F)cccc1F)c1ccc(cc1)C.s1c2c(c3n4c(cc3)=C(c3cn(c(c3)[C@@H](c3c(F)cccc3F)c3[nH]c([C@H](c5sc(c24)c1c5)c1ccc(cc1)C)cc3)C)c1c(F)cccc1F)c1ccc(cc1)C
• Title of publication: Rational and controllable syntheses of variants of modified N-confused N-fused porphodimethenes and a porphotrimethene with adaptive properties.
• Authors of publication: Jana, Manik; Sahoo, Sumit; Kottekad, Sanjay; Usharani, Dandamudi; Rath, Harapriya
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 7397 - 7405
• a: 15.72 ± 0.03 Å
• b: 16.498 ± 0.018 Å
• c: 18.03 ± 0.02 Å
• α: 94.031 ± 0.019°
• β: 100.44 ± 0.04°
• γ: 90.63 ± 0.04°
• Cell volume: 4586 ± 11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2536
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.2082
• Weighted residual factors for all reflections included in the refinement: 0.2839
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No