Information card for entry 1571214

Structure parameters

• Formula: C94 H74 S10
• Calculated formula: C94 H74 S10
• SMILES: c12ccc(c3sc(cc3)C(=c3sc(cc3)=C(c3sc(C(=c4ccc(c5ccc(c6sc(cc6)=C(c6sc(cc6)C(=c6sc(=C(c7ccc2s7)c2c(cc(cc2C)C)C)cc6)c2ccccc2)c2c(cc(cc2C)C)C)s5)s4)c2c(cc(cc2C)C)C)cc3)c2ccccc2)c2c(cc(cc2C)C)C)s1
• 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: 18.258 ± 0.004 Å
• b: 13.448 ± 0.003 Å
• c: 21.934 ± 0.005 Å
• α: 90°
• β: 104.115 ± 0.007°
• γ: 90°
• Cell volume: 5223 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• 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: 0.1971
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.2407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No