Information card for entry 1543131

Structure parameters

• Chemical name: 5-Benzoyl-2-(5-bromo-1<i>H</i>-indol-3-yl)-4-(4-nitrophenyl)-1<i>H</i>-pyrrole-3-carbonitrile dimethyl sulfoxide monosolvate
• Formula: C28 H21 Br N4 O4 S
• Calculated formula: C28 H21 Br N4 O4 S
• SMILES: Brc1ccc2[nH]cc(c3[nH]c(C(=O)c4ccccc4)c(c4ccc(N(=O)=O)cc4)c3C#N)c2c1.S(=O)(C)C
• Title of publication: 5-Benzoyl-2-(5-bromo-1<i>H</i>-indol-3-yl)-4-(4-nitrophenyl)-1<i>H</i>-pyrrole-3-carbonitrile dimethyl sulfoxide monosolvate
• Authors of publication: AaminaNaaz, Y.; Kamalraja, Jayabal; Perumal, Paramasivam T.; SubbiahPandi, A.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160597
• a: 10.1721 ± 0.0003 Å
• b: 11.2475 ± 0.0003 Å
• c: 12.0154 ± 0.0004 Å
• α: 79.638 ± 0.002°
• β: 82.454 ± 0.002°
• γ: 82.371 ± 0.002°
• Cell volume: 1332.14 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.089
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes