Information card for entry 4115332

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: 10.8517 ± 0.0017 Å
• b: 20.919 ± 0.003 Å
• c: 11.6959 ± 0.0013 Å
• α: 89.995 ± 0.008°
• β: 90 ± 0.01°
• γ: 89.998 ± 0.008°
• Cell volume: 2655 ± 0.6 ų
• Cell temperature: 263 ± 2 K
• Ambient diffraction temperature: 263 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P m n b
• Hall space group symbol: -P 2bc 2a
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.278
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.3143 Å
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No