Information card for entry 7239820

Structure parameters

• Common name: adamantan-1-aminium trinitrophloroglucinolate bis(2,2,2-trifluoroethanol) solvate
• Chemical name: adamantan-1-aminium trinitrobenzene-1,3,5-tris(olate) bis(2,2,2-trifluoroethanol) solvate
• Formula: C76 H114 F6 N12 O20
• Calculated formula: C76 H114 F6 N12 O19.9998
• 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: 18.37 ± 0.003 Å
• b: 16.06 ± 0.002 Å
• c: 27.34 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8065.9 ± 1.9 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.3572
• Residual factor for significantly intense reflections: 0.1129
• Weighted residual factors for significantly intense reflections: 0.2217
• Weighted residual factors for all reflections included in the refinement: 0.3249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No