Information card for entry 1506215

Structure parameters

• Formula: C64 H58 N2 S4
• Calculated formula: C68 H56 F6 N2 O4 S4
• SMILES: s1c2ccc1c1sc(cc1)c1sc(cc1)C(=c1[nH+]c(cc1)C(=c1sc(cc1)=C(c1[nH+]c(cc1)=C2c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(C(=O)[O-])(F)(F)F.C(=O)(C(F)(F)F)[O-]
• Title of publication: Effect of meso aryl substituents on the synthesis of core-modified expanded porphyrins.
• Authors of publication: Kumar, Rajeev; Misra, Rajneesh; Chandrashekar, Tavarekere K.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 21
• Pages of publication: 4847 - 4850
• a: 23.094 ± 0.005 Å
• b: 21.226 ± 0.004 Å
• c: 27.759 ± 0.006 Å
• α: 90°
• β: 93.35 ± 0.03°
• γ: 90°
• Cell volume: 13584 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1724
• Residual factor for significantly intense reflections: 0.1109
• Weighted residual factors for significantly intense reflections: 0.2432
• Weighted residual factors for all reflections included in the refinement: 0.2721
• 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