Information card for entry 4037440

Structure parameters

• Chemical name: '2,12-Diethoxycarbonyl-8,8,18,18-tetramethyl-5,15-di-p-tolylbacteriochlorin'
• Formula: C44 H46 N4 O4
• Calculated formula: C44 H46 N4 O4
• SMILES: c12=CC3=NC(=C(c4cc(c([nH]4)C=C4C(CC(=N4)C(=c(cc1C(=O)OCC)[nH]2)c1ccc(cc1)C)(C)C)C(=O)OCC)c1ccc(cc1)C)CC3(C)C
• Title of publication: Northern-Southern Route to Synthetic Bacteriochlorins.
• Authors of publication: Liu, Yizhou; Lindsey, Jonathan S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 23
• Pages of publication: 11882 - 11897
• a: 7.934 ± 0.01 Å
• b: 8.377 ± 0.01 Å
• c: 14.692 ± 0.017 Å
• α: 77.68 ± 0.03°
• β: 83.36 ± 0.05°
• γ: 75.72 ± 0.03°
• Cell volume: 922.5 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.2129
• Weighted residual factors for all reflections included in the refinement: 0.232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No