Information card for entry 7239828

Structure parameters

• Common name: tertbutylaminium trinitrophloroglucinolate hydrate methanol solvate
• Chemical name: 2-methylpropyl-2-aminium trinitrobenzene-1,3,5-tris(olate) hydrate methanol solvate
• Formula: C37 H82 N12 O22
• Calculated formula: C37 H82 N12 O22
• 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: 21.8759 ± 0.0013 Å
• b: 16.7522 ± 0.0008 Å
• c: 15.7197 ± 0.001 Å
• α: 90°
• β: 110.086 ± 0.007°
• γ: 90°
• Cell volume: 5410.4 ± 0.6 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.2168
• Residual factor for significantly intense reflections: 0.1141
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.2264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No