Information card for entry 7019217

Structure parameters

• Formula: C18 H22 Cl Mo N3 O3
• Calculated formula: C18 H22 Cl Mo N3 O3
• SMILES: [Mo]123(Cl)([n]4ccccc4c4[n]1[nH]cc4)(C#[O])(C#[O])[CH2]=[C]2(C3)C.O1CCCC1
• 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: 8.104 ± 0.003 Å
• b: 10.941 ± 0.004 Å
• c: 12.147 ± 0.004 Å
• α: 80.805 ± 0.005°
• β: 72.521 ± 0.004°
• γ: 82.904 ± 0.005°
• Cell volume: 1010.8 ± 0.6 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: 0.0263
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No