Information card for entry 1518250

Structure parameters

• Common name: Complex 4
• Formula: C95 H110 B Cl9 F20 N6 Nb2
• Calculated formula: C95 H110 B Cl8 F20 N6 Nb2
• Title of publication: Electron localization in a mixed-valence diniobium benzene complex
• Authors of publication: Gianetti, Thomas L.; Nocton, Grégory; Minasian, Stefan G.; Kaltsoyannis, Nikolas; Kilcoyne, A. L. David; Kozimor, Stosh A.; Shuh, David K.; Tyliszczak, Tolek; Bergman, Robert G.; Arnold, John
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 993
• a: 20.744 ± 0.002 Å
• b: 20.888 ± 0.002 Å
• c: 22.683 ± 0.003 Å
• α: 90°
• β: 90.709 ± 0.002°
• γ: 90°
• Cell volume: 9827.8 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No