Information card for entry 7239826

Structure parameters

• Common name: adamantan-1-aminium hidrohentrinitrophloroglucinolate 2,2,2-trifluoroethanol solvate
• Chemical name: adamantan-1-aminium 5-hydroxytrinitrobenzene-1,3-bis(olate) 2,2,2-trifluoroethanol solvate
• Formula: C56 H78 F6 N10 O20
• Calculated formula: C56 H78 F6 N10 O20
• 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: 17.5039 ± 0.0007 Å
• b: 18.8674 ± 0.0006 Å
• c: 20.3861 ± 0.0007 Å
• α: 90°
• β: 103.005 ± 0.004°
• γ: 90°
• Cell volume: 6559.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.175
• Residual factor for significantly intense reflections: 0.1245
• Weighted residual factors for significantly intense reflections: 0.3587
• Weighted residual factors for all reflections included in the refinement: 0.3987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.405
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No