Information card for entry 7117534

Structure parameters

• Common name: porphycene
• Chemical name: 2,7,12,17-tetrachloro-3,6,13,16-tetramethoxy-porphycene
• Formula: C24 H18 Cl4 N4 O4
• Calculated formula: C24 H18 Cl4 N4 O4
• SMILES: c1(c(Cl)c2=CC=c3c(c(c(=c4c(c(c(C=Cc5c(c(c(c1n2)[nH]5)OC)Cl)n4)Cl)OC)[nH]3)OC)Cl)OC
• Title of publication: Beta-Tetrachlorotetramethoxyporphycenes: positional effect of substituents on structure and photophysical properties
• Authors of publication: Anup Rana; Pradeepta K. Panda
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 12239
• a: 3.9469 ± 0.0002 Å
• b: 27.0301 ± 0.0015 Å
• c: 10.9065 ± 0.0005 Å
• α: 90°
• β: 98.544 ± 0.005°
• γ: 90°
• Cell volume: 1150.65 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0976
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.2148
• Weighted residual factors for all reflections included in the refinement: 0.2799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No