Information card for entry 4107212

Structure parameters

• Formula: C31 H26 B D3 F10 N
• Calculated formula: C31 H26 B D3 F10 N
• Title of publication: Molecular Hydrogen Tweezers: Structure and Mechanisms by Neutron Diffraction, NMR, and Deuterium Labeling Studies in Solid and Solution
• Authors of publication: Felix Schulz; Victor Sumerin; Sami Heikkinen; Björn Pedersen; Cong Wang; Michiko Atsumi; Markku Leskelä; Timo Repo; Pekka Pyykkö; Winfried Petry; Bernhard Rieger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 20245 - 20257
• a: 10.587 ± 0.01 Å
• b: 12.183 ± 0.01 Å
• c: 12.52 ± 0.01 Å
• α: 86.77 ± 0.05°
• β: 70.73 ± 0.05°
• γ: 64.83 ± 0.05°
• Cell volume: 1373 ± 2 ų
• Cell temperature: 10 K
• Ambient diffraction temperature: 10 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1315
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.42
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.03 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No