Information card for entry 7117050

Structure parameters

• Common name: porphycene
• Chemical name: 2,3,6,7,12,13,16,17-octa(methylthio)porphycene
• Formula: C28 H28 N4 O S8
• Calculated formula: C28 H28 N4 O S8
• SMILES: S(c1c2[nH]c(C=Cc3nc(=c4[nH]c(=CC=c5nc2c(SC)c5SC)c(SC)c4SC)c(SC)c3SC)c1SC)C
• Title of publication: Beta-Octakis(methylthio)porphycenes: synthesis, characterisation and third order nonlinear optical studies
• Authors of publication: Anup Rana; Sangsu Lee; Dongho Kim; Pradeepta K. Panda
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 7705
• a: 8.8402 ± 0.0017 Å
• b: 14.927 ± 0.003 Å
• c: 23.777 ± 0.005 Å
• α: 90°
• β: 96.92 ± 0.02°
• γ: 90°
• Cell volume: 3114.7 ± 1.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1676
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1793
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No