Information card for entry 7233563

Structure parameters

• Common name: dabco hydrochloride trihydrate
• Chemical name: 1,4diazabicyclo[2.2.2]octane hydrochloride trihydrate
• Formula: C6 H19 Cl N2 O3
• Calculated formula: C6 H17 Cl N2 O3
• Title of publication: Strong negative thermal expansion and relaxor ferroelectricity driven by supramolecular patterns
• Authors of publication: Marek Szafranski
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2012
• Journal volume: 1
• Pages of publication: 7904 - 7913
• a: 5.2847 ± 0.0002 Å
• b: 17.004 ± 0.0013 Å
• c: 12.0194 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1080.08 ± 0.12 ų
• Cell temperature: 295 ± 0.1 K
• Ambient diffraction temperature: 295 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.1248
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2768
• Weighted residual factors for all reflections included in the refinement: 0.3148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No