Information card for entry 1518248

Structure parameters

• Common name: Complex 2
• Formula: C98 H110 B Cl2 F20 N6 Nb2
• Calculated formula: C98 H110 B Cl2 F20 N6 Nb2
• SMILES: CC1=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb]234([CH]5[CH]6=[CH]([CH]4=[CH]3[CH]2=5)[Nb]26([N](c3c(cccc3C(C)C)C(C)C)=C(C)C=C(C)N2c2c(cccc2C(C)C)C(C)C)=NC(C)(C)C)(N1c1c(cccc1C(C)C)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.C(CCl)Cl
• 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: 14.224 ± 0.003 Å
• b: 21.737 ± 0.003 Å
• c: 31.247 ± 0.002 Å
• α: 90°
• β: 90.83 ± 0.01°
• γ: 90°
• Cell volume: 9660 ± 3 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 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: 0.0658
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No