Information card for entry 1520386

Structure parameters

• Common name: sapphyrin
• Chemical name: decamethoxysapphyrin
• Formula: C48 H53 N5 O16 S2
• Calculated formula: C48 H53 N5 O16 S2
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.O(c1c2[nH]c(=Cc3[nH+]c(=Cc4[nH]c(c5[nH]c(C=c6[nH+]c(C=2)c(OC)c6OC)c(OC)c5OC)c(OC)c4OC)c(OC)c3OC)c1OC)C.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: β-Decamethoxysapphyrin and Its N-Benzyl Analogue.
• Authors of publication: Rana, Anup; Sathish Kumar, B.; Panda, Pradeepta K.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 3030 - 3033
• a: 9.5948 ± 0.0003 Å
• b: 11.7166 ± 0.0003 Å
• c: 43.6295 ± 0.0016 Å
• α: 90°
• β: 91.392 ± 0.004°
• γ: 90°
• Cell volume: 4903.3 ± 0.3 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: 0.1103
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.2555
• Weighted residual factors for all reflections included in the refinement: 0.2745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No