Information card for entry 1513530

Structure parameters

• Formula: C28 H30 N4 O9
• Calculated formula: C28 H30 N4 O9
• SMILES: O(c1c2nc(c1OC)=CC=c1[nH]c(c(OC)c1OC)=c1nc(c(OC)c1OC)C=Cc1[nH]c2c(OC)c1OC)C.O
• Title of publication: β-Octamethoxyporphycenes.
• Authors of publication: Rana, Anup; Panda, Pradeepta K.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 78 - 81
• a: 13.867 ± 0.002 Å
• b: 12.856 ± 0.002 Å
• c: 15.535 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2769.5 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.15
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.2659
• Weighted residual factors for all reflections included in the refinement: 0.3191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No