Information card for entry 7117121

Structure parameters

• Formula: C46 H25 Cl3 F10 N6 O2
• Calculated formula: C46 H25 Cl3 F10 N6 O2
• SMILES: ClC(Cl)Cl.Fc1c(F)c(F)c(F)c(F)c1C1c2[nH]c(cc2)c2[nH]c(cc2)C(c2c(F)c(F)c(F)c(F)c2F)=c2nc(C(c3ccccc3OCC(=O)NCc3cccnc3)=c3[nH]c=1cc3)cc2
• Title of publication: Self-assembling corroles
• Authors of publication: Rafal Orlowski; Olena Vakuliuk; Maria Pia Gullo; Oksana Danylyuk; Barbara Ventura; Beata Koszarna; Anna Tarnowska; Nina Jaworska; Andrea Barbieri; Daniel T. Gryko
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8284
• a: 13.62 ± 0.0003 Å
• b: 13.62 ± 0.0003 Å
• c: 22.0245 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4085.64 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No