Information card for entry 7061354

Structure parameters

• Common name: Spot 3
• Formula: C6 H6 Br N O2
• Calculated formula: C6 H6 Br N O2
• SMILES: Brc1c[nH]cc1C(=O)OC
• Title of publication: Synthesis of bacteriochlorins bearing diverse β-substituents
• Authors of publication: Jing, Haoyu; Wang, Pengzhi; Chen, Boyang; Jiang, Jianbing; Vairaprakash, Pothiappan; Liu, Sijia; Rong, Jie; Chen, Chih-Yuan; Nalaoh, Phattananawee; Lindsey, Jonathan S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 5534 - 5555
• a: 11.0877 ± 0.0009 Å
• b: 11.2881 ± 0.0009 Å
• c: 11.6866 ± 0.001 Å
• α: 90°
• β: 107.768 ± 0.0018°
• γ: 90°
• Cell volume: 1392.9 ± 0.2 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: 0.0262
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No