Information card for entry 7153661

Structure parameters

• Common name: VA_23
• Chemical name: 3-Bromo-4-(methoxycarbonyl)-2-(2-nitroethyl)pyrrole
• Formula: C8 H9 Br N2 O4
• Calculated formula: C8 H9 Br N2 O4
• SMILES: c1(c(c(c[nH]1)C(=O)OC)Br)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: 7.3702 ± 0.0002 Å
• b: 7.6424 ± 0.0003 Å
• c: 9.3429 ± 0.0003 Å
• α: 95.852 ± 0.002°
• β: 105.352 ± 0.001°
• γ: 93.753 ± 0.001°
• Cell volume: 502.48 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No