Information card for entry 7244042

Structure parameters

• Formula: C12 H5 N7 O8
• Calculated formula: C11.9994 H5 N6.9994 O7.9994
• 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: 6.5565 ± 0.0001 Å
• b: 17.6948 ± 0.0004 Å
• c: 12.4912 ± 0.0003 Å
• α: 90°
• β: 102.335 ± 0.0006°
• γ: 90°
• Cell volume: 1415.72 ± 0.05 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No