Information card for entry 7108266

Structure parameters

• Formula: C6 H13 N2 O2
• Calculated formula: C6 H13 N2 O2
• Title of publication: Hexagonal prismatic dodecameric water cluster: a building unit of the five-fold interpenetrating six-connected supramolecular network
• Authors of publication: Xiaoju Li; Xiahong Xu; Daqiang Yuan; Xiulan Weng
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9014
• a: 21.5759 ± 0.0008 Å
• b: 21.5759 ± 0.0008 Å
• c: 9.3544 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3771.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No