Information card for entry 1571216

Structure parameters

• Formula: C100 H74 Cl2 F6 O5 S10
• Calculated formula: C100 H74 Cl2 F6 O5 S10
• SMILES: s1c2c3sc(cc3)c3sc(C(c4c(C)cc(cc4C)C)=c4sc(=C(c5[s+]c(=C(c6c(cc(cc6C)C)C)c6sc(c7sc(c8sc(C(=c9sc(cc9)=C(c9[s+]c(=C(c%10c(cc(cc%10C)C)C)c1cc2)cc9)c1ccccc1)c1c(C)cc(cc1C)C)cc8)cc7)cc6)cc5)c1ccccc1)cc4)cc3.ClCCl.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-].O.O
• Title of publication: Open shell (4<i>n</i> + 2)π and closed shell 4<i>n</i>π planar core-modified decaphyrins.
• Authors of publication: Shukla, Pragati; Ambhore, Madan D.; Anand, Venkataramanarao G.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 6022 - 6027
• a: 23.966 ± 0.008 Å
• b: 12.143 ± 0.004 Å
• c: 32.204 ± 0.012 Å
• α: 90°
• β: 99.057 ± 0.011°
• γ: 90°
• Cell volume: 9255 ± 6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2413
• Residual factor for significantly intense reflections: 0.117
• Weighted residual factors for significantly intense reflections: 0.2736
• Weighted residual factors for all reflections included in the refinement: 0.3327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No