Information card for entry 7060817

Structure parameters

• Common name: DC-005
• Formula: C22 H30 Br N2 O7.5 S
• Calculated formula: C22 H30 Br N2 O7.5 S
• SMILES: Brc1cn(S(=O)(=O)c2ccc(cc2)C)c(c1C)CC(N(=O)=O)C(CC(=O)C(OC)OC)(C)C.O
• 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: 36.3995 ± 0.0013 Å
• b: 6.3576 ± 0.0002 Å
• c: 25.06 ± 0.0009 Å
• α: 90°
• β: 123.64 ± 0.001°
• γ: 90°
• Cell volume: 4828.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0234
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No