Information card for entry 7117122

Structure parameters

• Formula: C44 H28 Cl3 F10 N5 O2
• Calculated formula: C44 H28 Cl3 F10 N5 O2
• SMILES: O(CC(=O)NCCCC)c1c(C2c3[n]c(cc3)=C(c3[nH]c(c4[nH]c(C(=c5[nH]c=2cc5)c2c(F)c(F)c(F)c(F)c2F)cc4)cc3)c2c(F)c(F)c(F)c(F)c2F)cccc1.ClC(Cl)Cl
• 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: 11.084 ± 0.0009 Å
• b: 13.9124 ± 0.0012 Å
• c: 15.6917 ± 0.0013 Å
• α: 95.169 ± 0.007°
• β: 107.245 ± 0.007°
• γ: 111.916 ± 0.008°
• Cell volume: 2088.2 ± 0.4 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: 0.1284
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2952
• Weighted residual factors for all reflections included in the refinement: 0.3135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No