Information card for entry 4037437

Structure parameters

• Chemical name: '2,12-Dicarboethoxy-5,15-diethyl-8,8,18,18-tetramethylbacteriochlorin'
• Formula: C34 H42 N4 O4
• Calculated formula: C34 H42 N4 O4
• SMILES: O=C(c1c2=CC3=NC(=C(c4cc(c([nH]4)C=C4C(CC(=N4)C(=c(c1)[nH]2)CC)(C)C)C(=O)OCC)CC)CC3(C)C)OCC
• 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: 8.496 ± 0.0002 Å
• b: 8.7468 ± 0.0002 Å
• c: 10.9511 ± 0.0002 Å
• α: 89.127 ± 0.001°
• β: 74.606 ± 0.001°
• γ: 71.042 ± 0.001°
• Cell volume: 739.8 ± 0.03 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: 0.0535
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No