Information card for entry 7224378

Structure parameters

• Formula: C4 H6 Br2 N2 O2
• Calculated formula: C4 H6 Br2 N2 O2
• SMILES: [Br-].Brc1c[nH+]ncc1O.O
• Title of publication: Novel reaction of 3,4-dibromofuran with azo diesters to give tetrahydropyridazinones
• Authors of publication: Aitken, Kati M.; Aitken, R. Alan; Slawin, Alexandra MZ
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 13.4208 ± 0.0015 Å
• b: 6.0747 ± 0.0007 Å
• c: 19.193 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1564.8 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0378
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No