Information card for entry 2211836

Structure parameters

• Chemical name: 1,5-Bis(4-bromophenyl)-3-(3-nitrophenyl)pentane-1,5-dione
• Formula: C23 H17 Br2 N O4
• Calculated formula: C23 H17 Br2 N O4
• SMILES: Brc1ccc(C(=O)CC(CC(=O)c2ccc(Br)cc2)c2cc(N(=O)=O)ccc2)cc1
• Title of publication: 1,5-Bis(4-bromophenyl)-3-(3-nitrophenyl)pentane-1,5-dione
• Authors of publication: Yathirajan, H. S.; Malte, K.; Narayana, B.; Sreevidya, T.V.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o228 - o229
• a: 21.3111 ± 0.001 Å
• b: 9.3462 ± 0.0005 Å
• c: 22.3385 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4449.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes