Information card for entry 7039963

Structure parameters

• Formula: C33 H29 I2 N3 O2 P2 W
• Calculated formula: C33 H29 I2 N3 O2 P2 W
• SMILES: [W]12(I)(I)([P](N(c3[n]2c(N([P]1(c1ccccc1)c1ccccc1)C)ccc3)C)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: Structural diversity of halocarbonyl molybdenum and tungsten PNP pincer complexes through ligand modifications.
• Authors of publication: Aguiar, Sara R M M de; Stöger, Berthold; Pittenauer, Ernst; Allmaier, Günter; Veiros, Luis F.; Kirchner, Karl
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 35
• Pages of publication: 13834 - 13845
• a: 16.418 ± 0.0013 Å
• b: 11.0125 ± 0.0008 Å
• c: 20.0286 ± 0.0015 Å
• α: 90°
• β: 110.173 ± 0.004°
• γ: 90°
• Cell volume: 3399.1 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.031
• Goodness-of-fit parameter for significantly intense reflections: 1.52
• Goodness-of-fit parameter for all reflections included in the refinement: 1.45
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No