Information card for entry 7019220

Structure parameters

• Formula: C28.5 H27 Cl Mo2 N6 O4
• Calculated formula: C28.5 H27 Cl Mo2 N6 O4
• SMILES: [Mo]1234([n]5ccccc5c5n1[n]([Mo]167([n]8ccccc8c8n1[n]2cc8)(C#[O])(C#[O])C[C]6(=[CH2]7)C)cc5)(C#[O])(C#[O])C[C]3(=[CH2]4)C.C(Cl)Cl
• Title of publication: Molybdenum- and tungsten(ii) monometallic 3-(2-pyridyl)pyrazole and bimetallic 3-(2-pyridyl)pyrazolate complexes.
• Authors of publication: Arroyo, Marta; Miguel, Daniel; Villafañe, Fernando; Alegria, Elisabete C. B.; Pombeiro, Armando J. L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 23
• Pages of publication: 7017 - 7025
• a: 30.973 ± 0.012 Å
• b: 13.498 ± 0.005 Å
• c: 15.162 ± 0.006 Å
• α: 90°
• β: 101.442 ± 0.008°
• γ: 90°
• Cell volume: 6213 ± 4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No