Information card for entry 4037402

Structure parameters

• Formula: C25 H21 Br N4
• Calculated formula: C25 H21 Br N4
• SMILES: [Br-].n1(nc[n+](c1)c1c([nH]cc1c1ccccc1)c1ccccc1)Cc1ccccc1
• Title of publication: Synthesis, Transformations of Pyrrole- and 1,2,4-Triazole-Containing Ensembles, and Generation of Pyrrole-Substituted Triazole NHC.
• Authors of publication: Funt, Liya D.; Tomashenko, Olesya A.; Khlebnikov, Alexander F.; Novikov, Mikhail S.; Ivanov, Alexander Yu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11210 - 11221
• a: 9.1541 ± 0.0003 Å
• b: 10.3631 ± 0.0003 Å
• c: 11.9229 ± 0.0004 Å
• α: 84.026 ± 0.003°
• β: 76.615 ± 0.003°
• γ: 78.823 ± 0.003°
• Cell volume: 1077.39 ± 0.06 ų
• Cell temperature: 67 ± 40 K
• Ambient diffraction temperature: 67 ± 40 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No