Information card for entry 4115331

Structure parameters

• Common name: NiN33.6D2O
• Chemical name: bis(hydrotris(1,2,4-triazolyl)borato)nickel(II)- hexakis(deuterium oxide)
• Formula: C12 H14 B2 D12 N18 Ni O6
• Calculated formula: C12 H14 B2 D12 N18 Ni O6
• Title of publication: Two-Dimensional Water and Ice Layers: Neutron Diffraction Studies at 278, 263, and 20 K
• Authors of publication: Christoph Janiak; Tobias G. Scharmann; Sax A. Mason
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 14010 - 14011
• a: 10.89 ± 0.007 Å
• b: 20.998 ± 0.013 Å
• c: 11.754 ± 0.008 Å
• α: 90 ± 0.05°
• β: 90 ± 0.05°
• γ: 90 ± 0.05°
• Cell volume: 2688 ± 3 ų
• Cell temperature: 278 ± 2 K
• Ambient diffraction temperature: 278 ± 2 K
• Number of distinct elements: 7
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.3143 Å
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No