Information card for entry 7117537

Structure parameters

• Common name: porphycene
• Formula: C29 H21 Cl4 N5 O4 Zn
• Calculated formula: C29 H21 Cl4 N5 O4 Zn
• SMILES: [Zn]123(n4c5c6[n]2c(c(c6Cl)OC)=CC=c2n3c(=c3[n]1c(C=Cc4c(OC)c5Cl)c(c3Cl)OC)c(Cl)c2OC)[n]1ccccc1
• 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: 10.7037 ± 0.0005 Å
• b: 17.9473 ± 0.0009 Å
• c: 15.8353 ± 0.0007 Å
• α: 90°
• β: 106.927 ± 0.005°
• γ: 90°
• Cell volume: 2910.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0782
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No