Information card for entry 4500371

Structure parameters

• Formula: C9 H9 B N6 O3
• Calculated formula: C9 H9 B N6 O3
• SMILES: B(O)(O)O.c12n(ccn1)c1n(c3n2ccn3)ccn1
• Title of publication: Facile Synthesis and Structures of Cyclic Triimidazole and Its Boric Acid Adduct
• Authors of publication: Schubert, David M.; Natan, Daniel T.; Wilson, Duane C.; Hardcastle, Kenneth I.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 843 - 850
• a: 10.1186 ± 0.0003 Å
• b: 10.1186 ± 0.0003 Å
• c: 6.3488 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 562.94 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No