Information card for entry 7060814

Structure parameters

• Common name: DC-006
• Formula: C26 H34 N2 O10 S
• Calculated formula: C26 H34 N2 O10 S
• SMILES: S(=O)(=O)(n1cc(c(c1CC(N(=O)=O)C(CC(=O)C(OC)OC)(C)C)C)C(=O)CC(=O)OC)c1ccc(cc1)C
• Title of publication: Synthesis of model bacteriochlorophylls containing substituents of native rings A, C and E
• Authors of publication: Chung, Duy T. M.; Tran, Phuong Vy; Chau Nguyen, Khiem; Wang, Pengzhi; Lindsey, Jonathan S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 30
• Pages of publication: 13302 - 13316
• a: 29.6209 ± 0.001 Å
• b: 12.7399 ± 0.0004 Å
• c: 16.3799 ± 0.0006 Å
• α: 90°
• β: 116.825 ± 0.001°
• γ: 90°
• Cell volume: 5516.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No