Information card for entry 7150341

Structure parameters

• Chemical name: 5-pyrimidylboronic acid hemihydrate
• Formula: C4 H6 B N2 O2.5
• Calculated formula: C4 H6 B N2 O2.5
• SMILES: O[B](O)c1cncnc1.O
• Title of publication: 5-Pyrimidylboronic acid and 2-methoxy-5-pyrimidylboronic acid: new heteroarylpyrimidine derivatives via Suzuki cross-coupling reactions.
• Authors of publication: Saygili, Nezire; Batsanov, Andrei S.; Bryce, Martin R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 852 - 857
• a: 7.6474 ± 0.0007 Å
• b: 21.062 ± 0.005 Å
• c: 3.6345 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 585.41 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No