Information card for entry 7060815

Structure parameters

• Common name: DC-006
• Formula: C13 H12 Br N O3 S
• Calculated formula: C13 H12 Br N O3 S
• SMILES: Brc1cn(S(=O)(=O)c2ccc(cc2)C)c(c1C)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: 8.3674 ± 0.0003 Å
• b: 8.5936 ± 0.0003 Å
• c: 10.4526 ± 0.0003 Å
• α: 88.161 ± 0.002°
• β: 88.241 ± 0.001°
• γ: 63.805 ± 0.002°
• Cell volume: 673.95 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No