Information card for entry 1544931

Structure parameters

• Formula: C32 H38 N4
• Calculated formula: C32 H38 N4
• SMILES: n1c2=CC=c3[nH]c(=c4nc(C=Cc5[nH]c(c1c(c2)CC)c(c5CC)CC)cc4CC)c(c3CC)CC
• Title of publication: β-Hexaalkylporphycenes: Positional Effect of Alkyl Groups toward Design and Control of Structural and Photophysical Properties in Isomeric Hexaethylporphycenes.
• Authors of publication: Pati, Narendra N.; Kumar, B. Sathish; Panda, Pradeepta K.
• Journal of publication: Organic letters
• Year of publication: 2016
• a: 12.907 ± 0.014 Å
• b: 5.227 ± 0.006 Å
• c: 19.57 ± 0.02 Å
• α: 90°
• β: 99.198 ± 0.018°
• γ: 90°
• Cell volume: 1303 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.1177
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.2323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No