Information card for entry 4316329

Structure parameters

• Common name: 4c
• Chemical name: (μ~2~-Oxo)-bis{hydroxy[tris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolyb denum) toluene solvate
• Formula: C44 H60 B2 Mo2 N14 O5
• Calculated formula: C44 H60 B2 Mo2 N14 O5
• SMILES: [Mo]12([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)(N=O)(O)O[Mo]12([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)(N=O)O.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Torsionally Controlled Electronic Coupling in Mixed-Valence Oxodimolybdenum Nitrosyl Scorpionates - a DFT Study
• Authors of publication: Piotr P. Romańczyk; Klemens Noga; Andrzej J. Włodarczyk; Wojciech Nitek; Ewa Broclawik
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 7676 - 7684
• a: 12.282 ± 0.005 Å
• b: 14.201 ± 0.005 Å
• c: 15.448 ± 0.005 Å
• α: 74.436 ± 0.005°
• β: 79.06 ± 0.005°
• γ: 81.929 ± 0.005°
• Cell volume: 2537 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1392
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No