Information card for entry 4303933

Structure parameters

• Formula: C64 H52 B N12 W2
• Calculated formula: C64 H52 B N12 W2
• SMILES: [W]1234[W]5(N(c6[n]1cccc6)c1[n]5cccc1)([n]1c(N2c2ncccc2)cccc1)(N(c1[n]3cccc1)c1ncccc1)[n]1c(N4c2ncccc2)cccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Oxidation Chemistry of Axially Protected Mo2 and W2 Quadruply Bonded Compounds
• Authors of publication: Michael Nippe; Eric Victor; John F. Berry
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 11889 - 11895
• a: 8.9775 ± 0.0007 Å
• b: 27.614 ± 0.002 Å
• c: 10.7148 ± 0.0008 Å
• α: 90°
• β: 90.388 ± 0.002°
• γ: 90°
• Cell volume: 2656.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0213
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No