Information card for entry 4115333

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
• SMILES: [Ni]1234([n]5n([BH](n6[n]1cnc6)n1[n]2cnc1)cnc5)[n]1n([BH](n2[n]3cnc2)n2[n]4cnc2)cnc1.O([2H])[2H].O([2H])[2H].O([2H])[2H].O([2H])[2H].O([2H])[2H].O([2H])[2H]
• 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: 10.7548 ± 0.001 Å
• b: 20.7363 ± 0.0015 Å
• c: 11.587 ± 0.002 Å
• α: 90 ± 0.006°
• β: 90 ± 0.006°
• γ: 90 ± 0.006°
• Cell volume: 2584.1 ± 0.5 ų
• Cell temperature: 20 ± 2 K
• Ambient diffraction temperature: 20 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 n b
• Hall space group symbol: P -2bc 2a
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for all reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.0667
• Goodness-of-fit parameter for all reflections: 1.155
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.3143 Å
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No