Information card for entry 4067569

Structure parameters

• Formula: C16 H24 N2 O2 W
• Calculated formula: C16 H24 N2 O2 W
• SMILES: [W]1234(C#[N]C(C)(C)C)(C#[O])([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)N=O
• Title of publication: Ground-State Electronic Asymmetry in Cp*W(NO)(η1-isonitrile)2Complexes
• Authors of publication: Semproni, Scott P.; McNeil, W. Stephen; Baillie, Rhett A.; Patrick, Brian O.; Campana, Charles F.; Legzdins, Peter
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 867
• a: 9.2164 ± 0.0004 Å
• b: 17.4223 ± 0.0009 Å
• c: 11.4165 ± 0.0005 Å
• α: 90°
• β: 106.903 ± 0.002°
• γ: 90°
• Cell volume: 1753.96 ± 0.14 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No