Information card for entry 7119940

Structure parameters

• Common name: dipyrihexaphyrin
• Chemical name: dipyriamethyrin
• Formula: C58 H52 Cl4 F10 N6
• Calculated formula: C58 H52 Cl4 F10 N6
• SMILES: ClCCl.Fc1c(c(F)c(F)c(F)c1F)C1=c2nc(c3nc(c4nc(c(c4CC)CC)=C(c4[nH]c(c5nc(c6[nH]c1c(c6CC)CC)ccc5)c(CC)c4CC)c1c(F)c(F)c(F)c(F)c1F)ccc3)c(c2CC)CC.ClCCl
• Title of publication: Synthesis and characterization of a dipyriamethyrin-uranyl complex.
• Authors of publication: Brewster, James T.; He, Qing; Anguera, Gonzalo; Moore, Matthew D.; Ke, Xian-Sheng; Lynch, Vincent M.; Sessler, Jonathan L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 36
• Pages of publication: 4981 - 4984
• a: 8.5433 ± 0.0005 Å
• b: 18.7105 ± 0.001 Å
• c: 19.0289 ± 0.0013 Å
• α: 68.396 ± 0.006°
• β: 82.032 ± 0.005°
• γ: 77.23 ± 0.005°
• Cell volume: 2752.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1425
• Residual factor for significantly intense reflections: 0.0969
• Weighted residual factors for significantly intense reflections: 0.2278
• Weighted residual factors for all reflections included in the refinement: 0.2604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No