Information card for entry 7244044

Structure parameters

• Formula: C12 H4 N8 O10
• Calculated formula: C12 H4 N8 O10
• Title of publication: Quest: structure and properties of BTF–nitrobenzene cocrystals with different ratios of components
• Authors of publication: Baraboshkin, Nikita M.; Zelenov, Victor P.; Minyaev, Mikhail E.; Pivina, Tatyana S.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 2
• Pages of publication: 235 - 250
• a: 7.1886 ± 0.0008 Å
• b: 17.2834 ± 0.0019 Å
• c: 12.4782 ± 0.0014 Å
• α: 90°
• β: 94.337 ± 0.003°
• γ: 90°
• Cell volume: 1545.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.2155
• Weighted residual factors for all reflections included in the refinement: 0.2348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No