Information card for entry 7219928

Structure parameters

• Formula: C39 H26 Br2 Cl4 F2 N4 O
• Calculated formula: C39 H26 Br2 Cl4 F2 N4 O
• SMILES: c12ccc(=C(c3ccc(c4ccc(C(=c5ccc(=C1c1ccc(cc1)O)[nH]5)c1c(ccc(c1)F)Br)[nH]4)[nH]3)c1c(ccc(c1)F)Br)n2.C(Cl)Cl.C(Cl)Cl
• Title of publication: A comparative study of optical nonlinearities of trans- A2B-corroles in solution and in aggregated state
• Authors of publication: Garai, Antara; kumar, samir; Sinha, Woormileela; Purohit, Chandra Shekhar; Das, Ritwick; Kar, Sanjib
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 15.5405 ± 0.001 Å
• b: 13.9867 ± 0.0009 Å
• c: 18.1492 ± 0.0013 Å
• α: 90°
• β: 113.329 ± 0.004°
• γ: 90°
• Cell volume: 3622.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1245
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No