Information card for entry 1518251

Structure parameters

• Common name: Complex 6
• Formula: C61 H60 B Cl0 F20 N4 Nb
• Calculated formula: C61 H60 B F20 N4 Nb
• SMILES: CC1=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb](N1c1c(cccc1C(C)C)C(C)C)(NC(C)(C)C)=NC(C)(C)C.c1(c(c(c(c(c1F)F)F)F)F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• 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: 15.2666 ± 0.0006 Å
• b: 16.9177 ± 0.0006 Å
• c: 25.577 ± 0.001 Å
• α: 90°
• β: 97.658 ± 0.002°
• γ: 90°
• Cell volume: 6547 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No