Information card for entry 1520385

Structure parameters

• Common name: sapphyrin
• Formula: C41 H45 Cl2 N5 O18
• Calculated formula: C41 H45 Cl2 N5 O18
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].n1(c2=Cc3[nH+]c(c(OC)c3OC)=Cc3[nH]c(c4[nH]c(C=c5[nH+]c(C=c1c(OC)c2OC)c(OC)c5OC)c(OC)c4OC)c(c3OC)OC)Cc1ccccc1
• 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: 18.718 ± 0.0014 Å
• b: 20.1801 ± 0.0014 Å
• c: 21.555 ± 0.002 Å
• α: 63.466 ± 0.008°
• β: 65.8 ± 0.008°
• γ: 82.646 ± 0.006°
• Cell volume: 6629.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2907
• Residual factor for significantly intense reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.2355
• Weighted residual factors for all reflections included in the refinement: 0.3555
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No