Information card for entry 7239824

Structure parameters

• Common name: adamantan-1-aminium trinitrophloroglucinolate propan-1-ol solvate
• Chemical name: adamantan-1-aminium trinitrobenzene-1,3,5-tris(olate) propan-1-ol solvate
• Formula: C78 H124 N12 O20
• Calculated formula: C78 H124 N12 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: 18.4656 ± 0.0011 Å
• b: 16.0811 ± 0.0011 Å
• c: 27.4522 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8151.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.2896
• Residual factor for significantly intense reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.2101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No