Information card for entry 7152248

Structure parameters

• Formula: C76 H34 Br8 F4 N4
• Calculated formula: C76 H34 Br8 F4 N4
• SMILES: Brc1cc2cc3c(c4=C(c5[nH]c(c6c5cc5c(c6)cc(Br)c(Br)c5)C(=c5nc(c6c5cc5c(c6)cc(Br)c(Br)c5)C(=c5[nH]c(=C(c3n4)c3ccc(F)cc3)c3c5cc4c(c3)cc(Br)c(Br)c4)c3ccc(F)cc3)c3ccc(F)cc3)c3ccc(F)cc3)cc2cc1Br
• Title of publication: Novel syntheses and properties of meso-tetraaryl-octabromo-tetranaphtho[2,3]porphyrins (Ar(4)Br(8)TNPs).
• Authors of publication: Jiang, Xiu-Zhao; Cai, Chen-Xin; Liu, Jin-Tao; Uno, Hidemitsu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 15
• Pages of publication: 3110 - 3115
• a: 10.0612 ± 0.001 Å
• b: 18.1279 ± 0.0019 Å
• c: 17.8048 ± 0.0018 Å
• α: 90°
• β: 98.285 ± 0.003°
• γ: 90°
• Cell volume: 3213.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No