Information card for entry 2228084

Structure parameters

• Chemical name: 4-Methoxybenzaldehyde (5-bromopyrimidin-2-yl)hydrazone monohydrate
• Formula: C12 H13 Br N4 O2
• Calculated formula: C12 H13 Br N4 O2
• SMILES: Brc1cnc(nc1)N/N=C/c1ccc(OC)cc1.O
• Title of publication: 4-Methoxybenzaldehyde (5-bromopyrimidin-2-yl)hydrazone monohydrate
• Authors of publication: Fun, Hoong-Kun; Loh, Wan-Sin; Nayak, Suresh P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2467
• a: 13.0606 ± 0.0003 Å
• b: 60.5887 ± 0.001 Å
• c: 6.5618 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5192.51 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0314
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0521
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes