Information card for entry 2202337

Structure parameters

• Chemical name: Tetraethylammonium dicarbonyl(dicyanomethylene)[tris(3,5-dimethyl-1- pyrazolyl)hydroborato]molybdenum(0)
• Formula: C28 H42 B Mo N9 O2
• Calculated formula: C28 H42 B Mo N9 O2
• SMILES: [Mo]1([n]2[n]([BH]3[n]4[n]1c(cc4C)C)c(cc2C)C)([n]1[n]3c(cc1C)C)(C#[O])(C#[O])=C(C#N)C#N.[N+](CC)(CC)(CC)CC
• Title of publication: Tetraethylammonium dicarbonyl(dicyanomethylene)[tris(3,5-dimethyl-1-pyrazolyl)hydroborato]molybdenum(0)
• Authors of publication: Ferguson, George; Lalor, Fergus J.; O'Neill, S. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: m644 - m646
• a: 40.153 ± 0.003 Å
• b: 8.113 ± 0.002 Å
• c: 20.161 ± 0.003 Å
• α: 90°
• β: 109.989 ± 0.008°
• γ: 90°
• Cell volume: 6172 ± 1.9 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes