Information card for entry 7245906

Structure parameters

• Formula: C16 H16 Br2 N2 O4
• Calculated formula: C16 H16 Br2 N2 O4
• SMILES: Brc1ccc(n2nc(c(c2Br)C(=O)OC)C(=O)OC)c(c1)C(C)C
• Title of publication: Crystal structures of 5-bromo-1-arylpyrazoles and their halogen bonding features
• Authors of publication: Popa, Marcel Mirel; Shova, Sergiu; Dascalu, Mihaela; Caira, Mino R.; Dumitrascu, Florea
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 1
• Pages of publication: 86 - 94
• a: 14.0434 ± 0.0008 Å
• b: 12.0064 ± 0.0008 Å
• c: 21.0629 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3551.4 ± 0.4 ų
• Cell temperature: 250.05 ± 0.1 K
• Ambient diffraction temperature: 250.05 ± 0.1 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: 0.0891
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No