Information card for entry 4089608

Structure parameters

• Formula: C11 H10 N2 O5 W
• Calculated formula: C11 H10 N2 O5 W
• SMILES: [W]1(C#[O])(C#[O])(C#[O])(C#[O])=C(NCC[NH2]1)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: 15.2071 ± 0.0003 Å
• b: 6.4037 ± 0.0001 Å
• c: 26.5845 ± 0.0007 Å
• α: 90°
• β: 92.14 ± 0.001°
• γ: 90°
• Cell volume: 2587.04 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No