Information card for entry 7153662

Structure parameters

• Common name: VAA-48
• Chemical name: 3-Bromo-2-(2-nitroethyl)-N-tosylpyrrole
• Formula: C13 H13 Br N2 O4 S
• Calculated formula: C13 H13 Br N2 O4 S
• SMILES: Brc1c(n(S(=O)(=O)c2ccc(C)cc2)cc1)CCN(=O)=O
• Title of publication: Hydrophilic tetracarboxy bacteriochlorins for photonics applications.
• Authors of publication: Jiang, Jianbing; Vairaprakash, Pothiappan; Reddy, Kanumuri Ramesh; Sahin, Tuba; Pavan, M. Phani; Lubian, Elisa; Lindsey, Jonathan S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 86 - 103
• a: 9.5461 ± 0.0004 Å
• b: 9.6709 ± 0.0004 Å
• c: 15.4442 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1425.8 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0221
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No