Information card for entry 7039967

Structure parameters

• Formula: C21 H37 I2 N3 O2 P2 W
• Calculated formula: C21 H37 I2 N3 O2 P2 W
• SMILES: [W]12(I)(I)([n]3c(N([P]1(C(C)C)C(C)C)C)cccc3N([P]2(C(C)C)C(C)C)C)(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: 22.2679 ± 0.0006 Å
• b: 15.9254 ± 0.0005 Å
• c: 15.3571 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5446 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0284
• Weighted residual factors for all reflections included in the refinement: 0.0307
• Goodness-of-fit parameter for significantly intense reflections: 1.44
• Goodness-of-fit parameter for all reflections included in the refinement: 1.37
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No