Information card for entry 4510695

Structure parameters

• Common name: dabcoHClO4
• Chemical name: 1,4-diazabicyclo[2.2.2]octane perchlorate
• Formula: C6 H13 Cl N2 O4
• Calculated formula: C6 H13 Cl N2 O4
• SMILES: Cl(=O)(=O)(=O)[O-].[NH+]12CCN(CC1)CC2
• Title of publication: New Polar Phases of 1,4-Diazabicyclo[2.2.2]octane Perchlorate, An NH+···N Hydrogen-Bonded Ferroelectric
• Authors of publication: Olejniczak, Anna; Anioła, Michalina; Szafrański, Marek; Budzianowski, Armand; Katrusiak, Andrzej
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2872
• a: 8.7689 ± 0.0009 Å
• b: 9.7602 ± 0.001 Å
• c: 10.674 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 913.55 ± 0.16 ų
• Cell temperature: 217.5 ± 0.2 K
• Ambient diffraction temperature: 217.5 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P c 21 n
• Hall space group symbol: P -2n -2ac
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No