Information card for entry 2235866

Structure parameters

• Chemical name: 5-Bromophthalazine hemihydrate
• Formula: C8 H6 Br N2 O0.5
• Calculated formula: C8 H6 Br N2 O0.5
• SMILES: Brc1c2cnncc2ccc1.O
• Title of publication: 5-Bromophthalazine hemihydrate
• Authors of publication: Cai, Mingjian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2421
• a: 13.5 ± 0.0018 Å
• b: 29.964 ± 0.005 Å
• c: 7.5565 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3056.7 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes