Information card for entry 7241201

Structure parameters

• Formula: C15 H13 Br N2 O2
• Calculated formula: C15 H13 Br N2 O2
• Title of publication: The influence of structure on the methyl group dynamics of the polymorphic complexes: 6,6'-dimethyl-2,2'-dipyridyl with halo derivatives of benzoquinone acids
• Authors of publication: Rok, Magdalena; Moskwa, Marcin; Dopieralski, Przemyslaw; Medycki, Wojciech; Zamponi, Michaela; Bator, Grazyna
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 7.792 ± 0.004 Å
• b: 9.705 ± 0.003 Å
• c: 9.938 ± 0.005 Å
• α: 94.41 ± 0.04°
• β: 106.41 ± 0.05°
• γ: 110.28 ± 0.03°
• Cell volume: 663.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No