Information card for entry 4500369

Structure parameters

• Formula: C9 H6 N6
• Calculated formula: C9 H6 N6
• SMILES: 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: 7.2138 ± 0.0012 Å
• b: 8.3667 ± 0.0015 Å
• c: 8.8361 ± 0.0013 Å
• α: 99.826 ± 0.013°
• β: 113.825 ± 0.01°
• γ: 110.721 ± 0.011°
• Cell volume: 424.55 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No