Information card for entry 2312323

Structure parameters

• Chemical name: 1-(4-Bromophenyl)-5-(2,5-dimethyl-1<i>H</i>-pyrrol-1-yl)-3-methyl-1<i>H</i>-pyrazole
• Formula: C16 H16 Br N3
• Calculated formula: C16 H16 Br N3
• SMILES: c1(ccc(cc1)Br)n1c(cc(n1)C)n1c(ccc1C)C
• Title of publication: Crystallographic, spectroscopic and thermal studies of 1-(4-bromophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methyl-1H-pyrazole.
• Authors of publication: Moreno-Suárez, Erika; Avila-Acosta, Rafael; Sánchez-Ramírez, Karen; Castillo, Juan Carlos; Macías, Mario A
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 11
• a: 7.8073 ± 0.0009 Å
• b: 9.8003 ± 0.0011 Å
• c: 10.79 ± 0.0009 Å
• α: 72.964 ± 0.009°
• β: 85.084 ± 0.008°
• γ: 74.448 ± 0.01°
• Cell volume: 760.44 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0428
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes