Information card for entry 7117535

Structure parameters

• Common name: porphycene
• Chemical name: 3,6,13,16-tetrachloro-2,7,12,17-tetramethoxy-porphycene
• Formula: C24 H18 Cl4 N4 O4
• Calculated formula: C24 H18 Cl4 N4 O4
• SMILES: c12c(c(c(C=Cc3c(c(c(=c4c(c(c(=CC=c5c(c(c2n5)Cl)OC)[nH]4)OC)Cl)n3)Cl)OC)[nH]1)OC)Cl
• 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: 4.1263 ± 0.0003 Å
• b: 23.8718 ± 0.0019 Å
• c: 11.9867 ± 0.0006 Å
• α: 90°
• β: 98.803 ± 0.005°
• γ: 90°
• Cell volume: 1166.81 ± 0.14 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: 0.1165
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.2125
• Weighted residual factors for all reflections included in the refinement: 0.2632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No