Information card for entry 7239827

Structure parameters

• Common name: methyl-1-aminium trinitrophloroglucinolate
• Chemical name: methyl-1-aminium trinitrobenzene-1,3,5-tris(olate)
• Formula: C6 H12 N4 O6
• Calculated formula: C6 H12 N4 O6
• Title of publication: Stoichiometry of Adamantylamine-Trinitrophloroglucinol Salts Controlled by Solvate Formation
• Authors of publication: Smokrović, Kristina; Stilinovic, Vladimir
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 10.2615 ± 0.0007 Å
• b: 17.7734 ± 0.001 Å
• c: 8.8411 ± 0.0007 Å
• α: 90°
• β: 113.363 ± 0.008°
• γ: 90°
• Cell volume: 1480.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No