Information card for entry 4089609

Structure parameters

• Formula: C12 H10 N2 O6 W
• Calculated formula: C12 H10 N2 O6 W
• SMILES: N(CCN)C(=[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])c1occc1
• Title of publication: Synthesis, Structure, and Electrochemistry of Fischer Alkoxy- and Aminocarbene Complexes of Tungsten: The Use of DFT To Predict and Understand Oxidation and Reduction Potentials
• Authors of publication: Landman, Marilé; Pretorius, René; Buitendach, Blenerhassitt E.; van Rooyen, Petrus H.; Conradie, Jeanet
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 19
• Pages of publication: 5491
• a: 13.7582 ± 0.0004 Å
• b: 6.8092 ± 0.0002 Å
• c: 15.4418 ± 0.0004 Å
• α: 90°
• β: 91.43 ± 0.001°
• γ: 90°
• Cell volume: 1446.17 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0391
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No