Information card for entry 7117536

Structure parameters

• Common name: porphycene
• Formula: C29 H21 Cl4 N5 O4 Zn
• Calculated formula: C29 H21 Cl4 N5 O4 Zn
• SMILES: [Zn]123(n4c5c(OC)c(Cl)c4C=Cc4[n]2c(c(OC)c4Cl)=c2n1c(=CC=c1[n]3c5c(OC)c1Cl)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: 14.0391 ± 0.0019 Å
• b: 14.1663 ± 0.0013 Å
• c: 15.99 ± 0.002 Å
• α: 90°
• β: 113.95 ± 0.016°
• γ: 90°
• Cell volume: 2906.3 ± 0.7 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: 0.1462
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No