Information card for entry 7019218

Structure parameters

• Formula: C15 H15 I2 N3 O4 W
• Calculated formula: C15 H15 I2 N3 O4 W
• SMILES: [W]1(I)(I)([n]2ccccc2c2[n]1[nH]cc2)(C#[O])(C#[O])C#[O].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: 8.875 ± 0.007 Å
• b: 10.711 ± 0.004 Å
• c: 11.668 ± 0.008 Å
• α: 78.737 ± 0.018°
• β: 81.722 ± 0.019°
• γ: 78.658 ± 0.018°
• Cell volume: 1060.1 ± 1.2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0467
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No